ISDA: 9TFJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JVZ

IUPAC Name: 6,7-dimethoxy-4-[4-[5-(phenylmethyl)pyrimidin-2-yl]piperazin-1-yl]quinazoline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2cnc(N3CCN(c4ncnc5ccccc45)CC3)nc2)cc1

InChI: InChI=1S/C23H22N6/c1-2-6-18(7-3-1)14-19-15-24-23(25-16-19)29-12-10-28(11-13-29)22-20-8-4-5-9-21(20)26-17-27-22/h1-9,15-17H,10-14H2

InChI Key: YHUSVRKNGDYNRY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H26 N6 O2

Molecular weight: 442.513

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 0

Rotatable Bonds: 8

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6,7-dimethoxy-4-[4-[5-(phenylmethyl)pyrimidin-2-yl]piperazin-1-yl]quinazoline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H26N6O2/c1-32-22-13-20-21(14-23(22)33-2)28-17-29-24(20)30-8-10-31(11-9-30)25-26-15-19(16-27-25)12-18-6-4-3-5-7-18/h3-7,13-17H,8-12H2,1-2H3
InChIKey	InChI	1.06	VSZPUIIVZZARBI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2ncnc(N3CCN(CC3)c4ncc(Cc5ccccc5)cn4)c2cc1OC
SMILES	CACTVS	3.385	COc1cc2ncnc(N3CCN(CC3)c4ncc(Cc5ccccc5)cn4)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1OC)ncnc2N3CCN(CC3)c4ncc(cn4)Cc5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1OC)ncnc2N3CCN(CC3)c4ncc(cn4)Cc5ccccc5

Chemical Database Mapping