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Summary Geometry Related PDB entries

FFY

Summary

Name:	N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine
Formula:	C24 H25 Cl F N5
Formal charge:	0
Formula weight:	437.94 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine
OpenEye OEToolkits	2.0.6	~{N}2-(3-chloranyl-4-fluoranyl-phenyl)-~{N}4-[(1~{R})-1-cyclopropylethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c3c(nc1Nc2ccc(c(c2)Cl)F)c(ccc3)C4=CCNCC4)NC(C5CC5)C
InChI	InChI	1.03	InChI=1S/C24H25ClFN5/c1-14(15-5-6-15)28-23-19-4-2-3-18(16-9-11-27-12-10-16)22(19)30-24(31-23)29-17-7-8-21(26)20(25)13-17/h2-4,7-9,13-15,27H,5-6,10-12H2,1H3,(H2,28,29,30,31)/t14-/m1/s1
InChIKey	InChI	1.03	YQFXBUIYNRLMAO-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc3c(cccc13)C4=CCNCC4)C5CC5
SMILES	CACTVS	3.385	C[CH](Nc1nc(Nc2ccc(F)c(Cl)c2)nc3c(cccc13)C4=CCNCC4)C5CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@H](C1CC1)Nc2c3cccc(c3nc(n2)Nc4ccc(c(c4)Cl)F)C5=CCNCC5
SMILES	OpenEye OEToolkits	2.0.6	CC(C1CC1)Nc2c3cccc(c3nc(n2)Nc4ccc(c(c4)Cl)F)C5=CCNCC5

226707

PDB entries from 2024-10-30

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