ISDA: 10NV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C60

IUPAC Name: 4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-7-(1,6-dimethyl-1H-indazol-7-yl)-8-fluoro-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)quinazoline-6-carbonitrile

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: C33 H39 F N8 O2

Molecular weight: 598.714

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 0

Rotatable Bonds: 12

Heavy Atoms: 44

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(7P)-7-(1,6-dimethyl-1H-indazol-7-yl)-4-[(2S,5R)-2,5-dimethyl-4-propanoylpiperazin-1-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazoline-6-carbonitrile
OpenEye OEToolkits	3.1.0.0	7-(1,6-dimethylindazol-7-yl)-4-[(2~{S},5~{R})-2,5-dimethyl-4-propanoyl-piperazin-1-yl]-8-fluoranyl-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]quinazoline-6-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCC(=O)N1CC(C)N(CC1C)c1nc(OCC2CCCN2C)nc2c1cc(C#N)c(c1c(C)ccc3cnn(C)c13)c2F
InChI	InChI	1.06	InChI=1S/C33H39FN8O2/c1-7-26(43)41-16-21(4)42(17-20(41)3)32-25-13-23(14-35)28(27-19(2)10-11-22-15-36-40(6)31(22)27)29(34)30(25)37-33(38-32)44-18-24-9-8-12-39(24)5/h10-11,13,15,20-21,24H,7-9,12,16-18H2,1-6H3/t20-,21+,24+/m1/s1
InChIKey	InChI	1.06	OYDYZVWFOQIAPO-DPLHUUCSSA-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(cc24)C#N)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(cc24)C#N)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)C#N)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)C#N)C

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