ISDA: 9PZF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CQ2

IUPAC Name: 1-(4-{(7M)-7-[6-amino-3-(trifluoromethyl)pyridin-2-yl]-6-chloroquinazolin-4-yl}piperazin-1-yl)propan-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccc3c(N4CCNCC4)ncnc3c2)nc1

InChI: InChI=1S/C17H17N5/c1-2-6-19-15(3-1)13-4-5-14-16(11-13)20-12-21-17(14)22-9-7-18-8-10-22/h1-6,11-12,18H,7-10H2

InChI Key: JWDZDIVEPXPEJC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H20 Cl F3 N6 O

Molecular weight: 464.871

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-(4-{(7M)-7-[6-amino-3-(trifluoromethyl)pyridin-2-yl]-6-chloroquinazolin-4-yl}piperazin-1-yl)propan-1-one
OpenEye OEToolkits	3.1.0.0	1-[4-[7-[6-azanyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloranyl-quinazolin-4-yl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(CC)N1CCN(CC1)c1ncnc2cc(c3nc(N)ccc3C(F)(F)F)c(Cl)cc12
InChI	InChI	1.06	InChI=1S/C21H20ClF3N6O/c1-2-18(32)30-5-7-31(8-6-30)20-13-9-15(22)12(10-16(13)27-11-28-20)19-14(21(23,24)25)3-4-17(26)29-19/h3-4,9-11H,2,5-8H2,1H3,(H2,26,29)
InChIKey	InChI	1.06	HYVDIXYPGCIEBX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4nc(N)ccc4C(F)(F)F
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4nc(N)ccc4C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc(n4)N)C(F)(F)F)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc(n4)N)C(F)(F)F)Cl