ISDA: 10NU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C6Y

IUPAC Name: 1-((2R,5S)-4-((S)-6-chloro-7-(1,6-dimethyl-1H-indazol-7-yl)-8-fluoro-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)quinazolin-4-yl)-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2ccc3c(N4CCNCC4)nc(OC[C@@H]4CCCN4)nc3c2)c2[nH]ncc2c1

InChI: InChI=1S/C24H27N7O/c1-3-17-14-27-30-22(17)19(5-1)16-6-7-20-21(13-16)28-24(32-15-18-4-2-8-26-18)29-23(20)31-11-9-25-10-12-31/h1,3,5-7,13-14,18,25-26H,2,4,8-12,15H2,(H,27,30)/t18-/m0/s1

InChI Key: RNJRHBKDJLUCIV-SFHVURJKSA-N

Physiochemical Descriptor:

Formula: C32 H39 Cl F N7 O2

Molecular weight: 608.149

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 0

Rotatable Bonds: 12

Heavy Atoms: 43

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-{(2R,5S)-4-[(7M)-6-chloro-7-(1,6-dimethyl-1H-indazol-7-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl}propan-1-one
OpenEye OEToolkits	3.1.0.0	1-[(2~{R},5~{S})-4-[6-chloranyl-7-(1,6-dimethylindazol-7-yl)-8-fluoranyl-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethyl-piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCC(=O)N1CC(C)N(CC1C)c1nc(OCC2CCCN2C)nc2c(F)c(c3c(C)ccc4cnn(C)c34)c(Cl)cc21
InChI	InChI	1.06	InChI=1S/C32H39ClFN7O2/c1-7-25(42)40-15-20(4)41(16-19(40)3)31-23-13-24(33)27(26-18(2)10-11-21-14-35-39(6)30(21)26)28(34)29(23)36-32(37-31)43-17-22-9-8-12-38(22)5/h10-11,13-14,19-20,22H,7-9,12,15-17H2,1-6H3/t19-,20+,22+/m1/s1
InChIKey	InChI	1.06	AWNCQQFJAVMYPG-URVUXULASA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1C[C@H](C)N(C[C@H]1C)c2nc(OC[C@@H]3CCCN3C)nc4c(F)c(c(Cl)cc24)c5c(C)ccc6cnn(C)c56
SMILES	CACTVS	3.385	CCC(=O)N1C[CH](C)N(C[CH]1C)c2nc(OC[CH]3CCCN3C)nc4c(F)c(c(Cl)cc24)c5c(C)ccc6cnn(C)c56
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1C[C@@H](N(C[C@H]1C)c2c3cc(c(c(c3nc(n2)OC[C@@H]4CCCN4C)F)c5c(ccc6c5n(nc6)C)C)Cl)C
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CC(N(CC1C)c2c3cc(c(c(c3nc(n2)OCC4CCCN4C)F)c5c(ccc6c5n(nc6)C)C)Cl)C

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