ISDA: 5N67

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 8ON

IUPAC Name: 1-[4-[4-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]piperazin-1-yl]ethanone

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCNc2nc(-c3ccc(N4CCNCC4)cc3)nc3ccccc23)cc1

InChI: InChI=1S/C26H27N5/c1-2-6-20(7-3-1)14-15-28-26-23-8-4-5-9-24(23)29-25(30-26)21-10-12-22(13-11-21)31-18-16-27-17-19-31/h1-13,27H,14-19H2,(H,28,29,30)

InChI Key: BWWOBFOLIHOTFP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C28 H30 N6 O

Molecular weight: 466.577

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	1-[4-[4-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]piperazin-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H30N6O/c1-20(35)33-15-17-34(18-16-33)24-10-7-22(8-11-24)27-31-26-19-23(29)9-12-25(26)28(32-27)30-14-13-21-5-3-2-4-6-21/h2-12,19H,13-18,29H2,1H3,(H,30,31,32)
InChIKey	InChI	1.03	HBDWVNSTTLOPNN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCN(CC1)c2ccc(cc2)c3nc(NCCc4ccccc4)c5ccc(N)cc5n3
SMILES	CACTVS	3.385	CC(=O)N1CCN(CC1)c2ccc(cc2)c3nc(NCCc4ccccc4)c5ccc(N)cc5n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(=O)N1CCN(CC1)c2ccc(cc2)c3nc4cc(ccc4c(n3)NCCc5ccccc5)N
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)N1CCN(CC1)c2ccc(cc2)c3nc4cc(ccc4c(n3)NCCc5ccccc5)N

Chemical Database Mapping

Database	Reference ID
PubChem	129900318

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