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Summary Geometry Related PDB entries

A1JV0

Summary

Name:	methyl 4-[4-[5-[(1~{S})-1-azanyl-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]quinazoline-7-carboxylate
Formula:	C26 H26 F N7 O2
Formal charge:	0
Formula weight:	487.529 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	methyl 4-[4-[5-[(1~{S})-1-azanyl-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]quinazoline-7-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H26FN7O2/c1-26(28,18-4-6-20(27)7-5-18)19-14-29-25(30-15-19)34-11-9-33(10-12-34)23-21-8-3-17(24(35)36-2)13-22(21)31-16-32-23/h3-8,13-16H,9-12,28H2,1-2H3/t26-/m0/s1
InChIKey	InChI	1.06	FXODYBNBFMLFJP-SANMLTNESA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1ccc2c(c1)ncnc2N3CCN(CC3)c4ncc(cn4)[C@@](C)(N)c5ccc(F)cc5
SMILES	CACTVS	3.385	COC(=O)c1ccc2c(c1)ncnc2N3CCN(CC3)c4ncc(cn4)[C](C)(N)c5ccc(F)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5ccc(cc5ncn4)C(=O)OC)N
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5ccc(cc5ncn4)C(=O)OC)N

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