AG00ECEL

625115-55-1 | methyl N-(4,6-diamino-2-{1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)-N-methylcarbamate

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CAS Number	625115-55-1
Catalog Number	AG00ECEL(AGN-PC-0T4RCZ)
Chemical Name	methyl N-(4,6-diamino-2-{1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)-N-methylcarbamate
IUPAC Name	methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
InChI	InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)
InChI Key	WXXSNCNJFUAIDG-UHFFFAOYSA-N
MDL Number	MFCD19443708
Molecular Formula	C20H19FN8O2
Molecular Weight	422.4157
SMILES	O=C(OC)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C4=NC=CC=C42)N=C1N)C
UNII	RU3FE2Y4XI
Synonyms	Adempas, BAY 63-2521, BAY-63-2521, riociguat, Riociguat, 625115-55-1, Adempas, Riociguat (BAY 63-2521), BAY 63-2521, riociguatum, UNII-RU3FE2Y4XI, RU3FE2Y4XI, CHEBI:76018, BAY 632521, Methyl (4,6-diamino-2-(1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-5-yl)(methyl)carbamate, Methyl N-(4,6-diamino-2-{1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl}pyrimidin-5-yl)-N-methylcarbamate, N-[4,6-Diamino-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]-N-methylcarbamic acid methyl ester, [4,6-Diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]methylcarbamic acid methyl ester, Methyl 4,6-diamino-2-(1-(2-fluorobenzyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-5-pyrimidinyl(methyl)carbamate, Riociguat [USAN:INN:JAN], Methyl 4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl(methyl)carbamate, methyl N-(4,6-diamino-2-{1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)-N-methylcarbamate, Adempas (TN), BAY-63-2521, riociguat-bay-63-2521, Bay 63-2521,Riociguat, Riociguat (JAN/USAN/INN), SCHEMBL245457, GTPL5257, CHEMBL2107834, C20H19FN8O2, QCR-167, WXXSNCNJFUAIDG-UHFFFAOYSA-N, BCP04750, EX-A2023, KS-000006SQ, ZINC3819392, Riociguat,CAS:625115-55-1, AN-401, CR0020, MFCD19443708, s8135, AKOS015900718, AKOS032950011, ACN-036668, API0010348, BAY-632521, BCP9000382, CS-0584, DB08931, PB25734, NCGC00379065-03, AC-27647, AK172141, AS-19299, HY-14779, BCP0726000023, AB0033159, ST1171165, FT-0760451, X6629, A11549, BAY 63-2521;BAY 632521, D09572, Q-4478, BAY 63-2521; BAY 632521, 115R551, I14-16377, Carbamic acid, (4,6-diamino-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-5-pyrimidinyl)methyl-, methyl ester, Carbamic acid, N-(4,6-diamino-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-5-pyrimidinyl)-N-methyl-, methyl ester, methyl {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}methylcarbamate, methyl 4,6-diamino-2-(1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-5-yl(methyl)carbamate, Methyl N-[4,6-Diamino-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]-N-methyl-carbaminate, methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methyl-carbamate, methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate, Riociguat [INN], Riociguat [INN:JAN], D04UKC, CS-T-41853, CID11304743, CID 11304743, A3767, C542595,

Complexity	618
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	422.162g/mol
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	422.424g/mol
Monoisotopic Mass	422.162g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	138A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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