English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1C65

Summary

Name:	(4P)-N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
Formula:	C24 H25 Cl N6 O
Formal charge:	0
Formula weight:	448.948 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(4P)-N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
OpenEye OEToolkits	3.1.0.0	~{N}-[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]-5-chloranyl-4-(1~{H}-indol-3-yl)pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cnc(nc1c1c[NH]c2ccccc21)Nc1ccc(cc1OC)N1CCC(N)CC1
InChI	InChI	1.06	InChI=1S/C24H25ClN6O/c1-32-22-12-16(31-10-8-15(26)9-11-31)6-7-21(22)29-24-28-14-19(25)23(30-24)18-13-27-20-5-3-2-4-17(18)20/h2-7,12-15,27H,8-11,26H2,1H3,(H,28,29,30)
InChIKey	InChI	1.06	GCYIGMXOIWJGBU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(ccc1Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34)N5CCC(N)CC5
SMILES	CACTVS	3.385	COc1cc(ccc1Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34)N5CCC(N)CC5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1cc(ccc1Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl)N5CCC(CC5)N
SMILES	OpenEye OEToolkits	3.1.0.0	COc1cc(ccc1Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl)N5CCC(CC5)N

254587

PDB entries from 2026-06-03

PDB statistics

PDBj update info

Contact PDBj

numon