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Summary Geometry Related PDB entries

OG0

Summary

Name:	7-cyclopentyl-N,N-dimethyl-2-[4-(methylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
Formula:	C22 H26 N6 O2
Formal charge:	0
Formula weight:	406.481 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-cyclopentyl-N,N-dimethyl-2-[4-(methylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits	2.0.7	7-cyclopentyl-~{N},~{N}-dimethyl-2-[[4-(methylcarbamoyl)phenyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNC(=O)c1ccc(cc1)Nc1ncc2cc(C(=O)N(C)C)n(c2n1)C1CCCC1
InChI	InChI	1.03	InChI=1S/C22H26N6O2/c1-23-20(29)14-8-10-16(11-9-14)25-22-24-13-15-12-18(21(30)27(2)3)28(19(15)26-22)17-6-4-5-7-17/h8-13,17H,4-7H2,1-3H3,(H,23,29)(H,24,25,26)
InChIKey	InChI	1.03	XIUNGGKWWZDBSL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1ccc(Nc2ncc3cc(n(C4CCCC4)c3n2)C(=O)N(C)C)cc1
SMILES	CACTVS	3.385	CNC(=O)c1ccc(Nc2ncc3cc(n(C4CCCC4)c3n2)C(=O)N(C)C)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)c1ccc(cc1)Nc2ncc3cc(n(c3n2)C4CCCC4)C(=O)N(C)C
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1ccc(cc1)Nc2ncc3cc(n(c3n2)C4CCCC4)C(=O)N(C)C

250835

PDB entries from 2026-03-18

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