AG00I8P3

477600-73-0 | 1H-Pyrrolo[2,3-d]pyrimidin-4-amine,N-methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-

AG00I8P3

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CAS Number	477600-73-0
Catalog Number	AG00I8P3(AGN-PC-0RW39Q)
Chemical Name	1H-Pyrrolo[2,3-d]pyrimidin-4-amine,N-methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-
IUPAC Name	N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
InChI	InChI=1S/C20H25N5/c1-15-9-11-25(12-16-6-4-3-5-7-16)13-18(15)24(2)20-17-8-10-21-19(17)22-14-23-20/h3-8,10,14-15,18H,9,11-13H2,1-2H3,(H,21,22,23)/t15-,18+/m1/s1
InChI Key	UMWNXPTXDOVDFE-QAPCUYQASA-N
MDL Number	MFCD16877475
Molecular Formula	C20H25N5
Molecular Weight	335.4460
SMILES	CN([C@H]1CN(CC2=CC=CC=C2)CC[C@H]1C)C3=C4C(NC=C4)=NC=N3
Synonyms	477600-73-0, N-((3R,4R)-1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Tofacitinib Impurity 10, CHEMBL2152298, 7H-Pyrrolo[2,3-d]pyriMidin-4-aMine, N-Methyl-N-[(3R,4R)-4-Methyl-1-(phenylMethyl)-3-piperidinyl]-, N-((3R,4R)-1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7H- pyrrolo[2,3-d]pyrimidin-4-amine, N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine, UMWNXPTXDOVDFE-QAPCUYQASA-N, AK-77756, SCHEMBL1120769, DTXSID30678791, 1H-Pyrrolo[2,3-d]pyrimidin-4-amine,N-methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-, BDBM50391994, MFCD16877475, ZINC38847049, ACN-027537, (3R,4R)-(1-Benzyl-4-methyl-piperidin-3-yl)-methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amine, AC-29725, AJ-96974, DS-17205, AX8166816, (3R,4R)-(1-benzyl-4-methyl-piperidin-3yl)-methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amine, N-[(3R,4R)-1-Benzyl-4-methyl-3-piperidyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine, [(3R,4R)-1-benzyl-4-methyl-piperidin-3-yl]-methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amine, N-Methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine,

Complexity	424
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	335.211g/mol
Formal Charge	0
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	335.455g/mol
Monoisotopic Mass	335.211g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	48A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.6

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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