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Summary Geometry Related PDB entries

A1A04

Summary

Name:	(4P)-4-{(4M)-4-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl}pyridin-2-amine
Formula:	C24 H23 F N6
Formal charge:	0
Formula weight:	414.478 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4P)-4-{(4M)-4-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl}pyridin-2-amine
OpenEye OEToolkits	2.0.7	4-[4-[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl]pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCN(CC1)c1ccc(cc1F)c1ncnc2ccc(cc21)c1ccnc(N)c1
InChI	InChI	1.06	InChI=1S/C24H23FN6/c1-30-8-10-31(11-9-30)22-5-3-18(13-20(22)25)24-19-12-16(2-4-21(19)28-15-29-24)17-6-7-27-23(26)14-17/h2-7,12-15H,8-11H2,1H3,(H2,26,27)
InChIKey	InChI	1.06	IRBNSGDBRRBWDJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2F)c3ncnc4ccc(cc34)c5ccnc(N)c5
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2F)c3ncnc4ccc(cc34)c5ccnc(N)c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)c2ccc(cc2F)c3c4cc(ccc4ncn3)c5ccnc(c5)N
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)c2ccc(cc2F)c3c4cc(ccc4ncn3)c5ccnc(c5)N

248335

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