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Summary Geometry Related PDB entries

A1AZE

Summary

Name:	(4-{[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
Formula:	C24 H25 Cl2 N5 O S
Formal charge:	0
Formula weight:	502.459 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4-{[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
OpenEye OEToolkits	2.0.7	[4-[[5-chloranyl-4-(5-chloranylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(s1)c1nc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)ncc1Cl
InChI	InChI	1.06	InChI=1S/C24H25Cl2N5OS/c25-19-15-27-24(29-22(19)20-7-8-21(26)33-20)28-17-5-3-16(4-6-17)23(32)31-13-9-18(10-14-31)30-11-1-2-12-30/h3-8,15,18H,1-2,9-14H2,(H,27,28,29)
InChIKey	InChI	1.06	SZKUPGRFEZHAPU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1sc(cc1)c2nc(Nc3ccc(cc3)C(=O)N4CCC(CC4)N5CCCC5)ncc2Cl
SMILES	CACTVS	3.385	Clc1sc(cc1)c2nc(Nc3ccc(cc3)C(=O)N4CCC(CC4)N5CCCC5)ncc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)N2CCC(CC2)N3CCCC3)Nc4ncc(c(n4)c5ccc(s5)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)N2CCC(CC2)N3CCCC3)Nc4ncc(c(n4)c5ccc(s5)Cl)Cl

250059

PDB entries from 2026-03-04

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