ISDA: 8KFQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VUZ

IUPAC Name: ~{N}-[3-[[6-chloranyl-2-[(1-ethylpyrazol-4-yl)amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2nc(Nc3cn[nH]c3)nc3ccccc23)cc1

InChI: InChI=1S/C17H14N6/c1-2-6-12(7-3-1)20-16-14-8-4-5-9-15(14)22-17(23-16)21-13-10-18-19-11-13/h1-11H,(H,18,19)(H2,20,21,22,23)

InChI Key: ROLXSIZRZIBXLX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H20 Cl N7 O

Molecular weight: 433.894

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[3-[[6-chloranyl-2-[(1-ethylpyrazol-4-yl)amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H20ClN7O/c1-3-20(31)25-15-6-5-7-16(11-15)26-21-18-10-14(23)8-9-19(18)28-22(29-21)27-17-12-24-30(4-2)13-17/h3,5-13H,1,4H2,2H3,(H,25,31)(H2,26,27,28,29)
InChIKey	InChI	1.06	FCHNDUSRWAGJES-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1cc(Nc2nc(Nc3cccc(NC(=O)C=C)c3)c4cc(Cl)ccc4n2)cn1
SMILES	CACTVS	3.385	CCn1cc(Nc2nc(Nc3cccc(NC(=O)C=C)c3)c4cc(Cl)ccc4n2)cn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCn1cc(cn1)Nc2nc3ccc(cc3c(n2)Nc4cccc(c4)NC(=O)C=C)Cl
SMILES	OpenEye OEToolkits	2.0.7	CCn1cc(cn1)Nc2nc3ccc(cc3c(n2)Nc4cccc(c4)NC(=O)C=C)Cl

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5570405