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Summary Geometry Related PDB entries

A1A1T

Summary

Name:	7-methyl-2-{[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino}-6-[(1R)-1-(thiophen-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:	C23 H26 N8 S
Formal charge:	0
Formula weight:	446.571 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-methyl-2-{[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino}-6-[(1R)-1-(thiophen-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OpenEye OEToolkits	2.0.7	7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1~{R})-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(c1n(C)c2nc(Nc3cn(nc3)C3CCN(C)CC3)ncc2c1C#N)c1cccs1
InChI	InChI	1.06	InChI=1S/C23H26N8S/c1-15(20-5-4-10-32-20)21-18(11-24)19-13-25-23(28-22(19)30(21)3)27-16-12-26-31(14-16)17-6-8-29(2)9-7-17/h4-5,10,12-15,17H,6-9H2,1-3H3,(H,25,27,28)/t15-/m0/s1
InChIKey	InChI	1.06	IPMUITNJBJIKJG-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](c1sccc1)c2n(C)c3nc(Nc4cnn(c4)C5CCN(C)CC5)ncc3c2C#N
SMILES	CACTVS	3.385	C[CH](c1sccc1)c2n(C)c3nc(Nc4cnn(c4)C5CCN(C)CC5)ncc3c2C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1cccs1)c2c(c3cnc(nc3n2C)Nc4cnn(c4)C5CCN(CC5)C)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccs1)c2c(c3cnc(nc3n2C)Nc4cnn(c4)C5CCN(CC5)C)C#N

250059

PDB entries from 2026-03-04

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