AG0006BU

1020172-07-9 | N-[3-tert-Butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-N'-[2-fluoro-4-[(2-(methylcarbamoyl)pyridin-4-yl)oxy]phenyl]urea

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CAS Number	1020172-07-9
Catalog Number	AG0006BU(AGN-PC-04Z0CH)
Chemical Name	N-[3-tert-Butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-N'-[2-fluoro-4-[(2-(methylcarbamoyl)pyridin-4-yl)oxy]phenyl]urea
IUPAC Name	4-[4-[(5-tert-butyl-2-quinolin-6-ylpyrazol-3-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
InChI	InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
InChI Key	WVXNSAVVKYZVOE-UHFFFAOYSA-N
MDL Number	MFCD19443646
Molecular Formula	C30H28FN7O3
Molecular Weight	553.5868
SMILES	O=C(NC)C1=NC=CC(OC2=CC=C(NC(NC3=CC(C(C)(C)C)=NN3C4=CC=C5N=CC=CC5=C4)=O)C(F)=C2)=C1
UNII	75017Q6I97
Synonyms	DCC-2036, REBASTINIB, DCC-2036, 1020172-07-9, DCC-2036 (Rebastinib), DCC 2036, CHEBI:62166, UNII-75017Q6I97, Rebastinib(DCC-2036), 4-(4-(3-(3-(tert-butyl)-1-(quinolin-6-yl)-1H-pyrazol-5-yl)ureido)-3-fluorophenoxy)-N-methylpicolinamide, DCC2036, 4-[4-({[3-Tert-Butyl-1-(Quinolin-6-Yl)-1h-Pyrazol-5-Yl]carbamoyl}amino)-3-Fluorophenoxy]-N-Methylpyridine-2-Carboxamide, DP-1919, 75017Q6I97, 4-[4-[(5-tert-butyl-2-quinolin-6-ylpyrazol-3-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide, 1-[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-3-{2-fluoro-4-[2-(methylcarbamoyl)pyridin-4-yloxy]phenyl}urea, 4-(4-(3-(3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl)ureido)-3-fluorophenoxy)-N-methylpicolinamide, 4-[4-[(5-Tert-butyl-2-quinolin-6-ylpyrazol-3-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide,4-methylbenzenesulfonic acid;4-[4-[(5-Tert-butyl-2-quinolin-6-ylpyrazol-3-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide,4-methylbenzenesulfonic acid, N-[3-tert-Butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-N'-[2-fluoro-4-[(2-(methylcarbamoyl)pyridin-4-yl)oxy]phenyl]urea, Rebastinib [USAN:INN], 3qri, 3qrj, Rebastinib (USAN), DP 1919, Rebastinib/DCC-2036, DCC-2036; Rebastinib, Rebastinib (DCC-2036), Rebastinib(DCC-2036 ), cc-606, MLS006011270, GTPL9173, SCHEMBL2034290, CHEMBL1738757, C30H28FN7O3, DTXSID40144533, QCR-201, BDBM185674, HMS3656H07, AOB87733, BCP02345, EX-A2046, KS-00001D3R, ABP001004, ABP001046, MFCD19443646, s2634, ZINC63933734, AKOS025404839, BCP9000591, CS-1038, DB13005, SB16618, NCGC00263172-01, NCGC00263172-09, AC-30301, AK174792, AS-17048, BC261917, HY-13024, SMR004703020, AB0033775, FT-0760974, SW219251-1, X7511, J3.653.310B, D10334, W-5814, DCC 2036, DCC2036, 357263-13-9, 2-Pyridinecarboxamide, 4-[4-[[[[3-(1,1-dimethylethyl)-1-(6-quinolinyl)-1H-pyrazol-5-yl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-, 4-[4-({[5-tert-butyl-2-(quinolin-6-yl)pyrazol-3-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide, Rebastinib [USAN], REBASTINIB TOSYLATE, D0E0NM, DCC-2618, B1404, A11200, C560099, 1033893-29-6, 1225278-16-9, 357263-13-9,

Complexity	904
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	553.224g/mol
Formal Charge	0
Heavy Atom Count	41
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	553.598g/mol
Monoisotopic Mass	553.224g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	123A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.9

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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