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Summary Geometry Related PDB entries

WAI

Summary

Name:	4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3-CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE
Formula:	C22 H26 Cl N7
Formal charge:	0
Formula weight:	423.942 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
OpenEye OEToolkits	1.5.0	4-[2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl]-N-(3-chloro-4-methyl-phenyl)pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1c(ccc(c1)Nc2nccc(n2)c3cc(ncc3)N4CCN(CCN)CC4)C
SMILES_CANONICAL	CACTVS	3.341	Cc1ccc(Nc2nccc(n2)c3ccnc(c3)N4CCN(CCN)CC4)cc1Cl
SMILES	CACTVS	3.341	Cc1ccc(Nc2nccc(n2)c3ccnc(c3)N4CCN(CCN)CC4)cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1Cl)Nc2nccc(n2)c3ccnc(c3)N4CCN(CC4)CCN
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1Cl)Nc2nccc(n2)c3ccnc(c3)N4CCN(CC4)CCN
InChI	InChI	1.03	InChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)
InChIKey	InChI	1.03	RHOOHUMOHVIXEF-UHFFFAOYSA-N

248636

PDB entries from 2026-02-04

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