ISDA: 5O8U

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 9O5

IUPAC Name: 4-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]butan-2-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCNc2nc(-c3ccccc3)nc3ccccc23)cc1

InChI: InChI=1S/C22H19N3/c1-3-9-17(10-4-1)15-16-23-22-19-13-7-8-14-20(19)24-21(25-22)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,23,24,25)

InChI Key: ZPBRITYUMNFHMB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H26 N4 O

Molecular weight: 410.511

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	4-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]butan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H26N4O/c1-18(31)10-11-20-8-5-9-21(16-20)25-29-24-17-22(27)12-13-23(24)26(30-25)28-15-14-19-6-3-2-4-7-19/h2-9,12-13,16-17H,10-11,14-15,27H2,1H3,(H,28,29,30)
InChIKey	InChI	1.03	KBMFFRCBXRMQHN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)CCc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2
SMILES	CACTVS	3.385	CC(=O)CCc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(=O)CCc1cccc(c1)c2nc3cc(ccc3c(n2)NCCc4ccccc4)N
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)CCc1cccc(c1)c2nc3cc(ccc3c(n2)NCCc4ccccc4)N

Chemical Database Mapping

Database	Reference ID
PubChem	137348844