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Summary Geometry Related PDB entries

A1JVR

Summary

Name:	4-[4-[5-[(1~{S})-1-azanyl-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7-methoxy-quinazolin-6-ol
Formula:	C25 H26 F N7 O2
Formal charge:	0
Formula weight:	475.518 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[4-[5-[(1~{S})-1-azanyl-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7-methoxy-quinazolin-6-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H26FN7O2/c1-25(27,16-3-5-18(26)6-4-16)17-13-28-24(29-14-17)33-9-7-32(8-10-33)23-19-11-21(34)22(35-2)12-20(19)30-15-31-23/h3-6,11-15,34H,7-10,27H2,1-2H3/t25-/m0/s1
InChIKey	InChI	1.06	BYBRPZSBOVZVAK-VWLOTQADSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2ncnc(N3CCN(CC3)c4ncc(cn4)[C@@](C)(N)c5ccc(F)cc5)c2cc1O
SMILES	CACTVS	3.385	COc1cc2ncnc(N3CCN(CC3)c4ncc(cn4)[C](C)(N)c5ccc(F)cc5)c2cc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)O)N
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)O)N

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