ISDA: 9RJ2

A1JG6
GOL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JG6

IUPAC Name: (2~{R})-~{N}-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-prop-2-ynoxy-quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccc2ncnc(Nc3ccccc3)c2c1)[C@H]1CCCN1

InChI: InChI=1S/C19H19N5O/c25-19(17-7-4-10-20-17)24-14-8-9-16-15(11-14)18(22-12-21-16)23-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,17,20H,4,7,10H2,(H,24,25)(H,21,22,23)/t17-/m1/s1

InChI Key: WQHVTOWAXLDVTE-QGZVFWFLSA-N

Physiochemical Descriptor:

Formula: C24 H20 Cl F2 N5 O3

Molecular weight: 499.897

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R})-~{N}-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-prop-2-ynoxy-quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H20ClF2N5O3/c1-2-8-35-21-11-18-15(23(29-13-28-18)30-14-5-6-17(27)16(25)9-14)10-19(21)31-24(34)20-4-3-7-32(20)22(33)12-26/h1,5-6,9-11,13,20H,3-4,7-8,12H2,(H,31,34)(H,28,29,30)/t20-/m1/s1
InChIKey	InChI	1.06	QCTFOWZTGJXRPX-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	FCC(=O)N1CCC[C@@H]1C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC#C
SMILES	CACTVS	3.385	FCC(=O)N1CCC[CH]1C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC#C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C#CCOc1cc2c(cc1NC(=O)[C@H]3CCCN3C(=O)CF)c(ncn2)Nc4ccc(c(c4)Cl)F
SMILES	OpenEye OEToolkits	2.0.7	C#CCOc1cc2c(cc1NC(=O)C3CCCN3C(=O)CF)c(ncn2)Nc4ccc(c(c4)Cl)F

Chemical Database Mapping

Database	Reference ID
PubChem	134827843

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