ISDA: 9YMN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CZE

IUPAC Name: (4M)-2-amino-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2ccc3c(N4[C@@H]5CC[C@H]4CNC5)nc(OCC45CCCN4CCC5)nc3c2)c2ccsc2c1

InChI: InChI=1S/C30H33N5OS/c1-4-23(24-10-15-37-27(24)5-1)20-6-9-25-26(16-20)32-29(36-19-30-11-2-13-34(30)14-3-12-30)33-28(25)35-21-7-8-22(35)18-31-17-21/h1,4-6,9-10,15-16,21-22,31H,2-3,7-8,11-14,17-19H2/t21-,22+

InChI Key: ILMKPQDOETUQDL-SZPZYZBQSA-N

Physiochemical Descriptor:

Formula: C31 H29 Cl F3 N7 O S

Molecular weight: 640.121

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 44

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4M)-2-amino-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
OpenEye OEToolkits	3.1.0.0	2-azanyl-4-[6-chloranyl-4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoranyl-1-benzothiophene-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC1CC2(CCCN2C1)COc1nc2c(F)c(c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc2c(n1)N1C2CCC1CNC2
InChI	InChI	1.06	InChI=1S/C31H29ClF3N7OS/c32-21-8-19-26(25(35)24(21)18-4-5-22(34)27-23(18)20(10-36)28(37)44-27)39-30(40-29(19)42-16-2-3-17(42)12-38-11-16)43-14-31-6-1-7-41(31)13-15(33)9-31/h4-5,8,15-17,38H,1-3,6-7,9,11-14,37H2/t15-,16-,17+,31+/m1/s1
InChIKey	InChI	1.06	MNAOSCAPYBYMQV-QHXZRSOMSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1sc2c(F)ccc(c3c(Cl)cc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7[C@@H]8CC[C@H]7CNC8)c2c1C#N
SMILES	CACTVS	3.385	Nc1sc2c(F)ccc(c3c(Cl)cc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7[CH]8CC[CH]7CNC8)c2c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c2c(c1c3c(cc4c(c3F)nc(nc4N5[C@@H]6CC[C@H]5CNC6)OC[C@@]78CCCN7C[C@@H](C8)F)Cl)c(c(s2)N)C#N)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c2c(c1c3c(cc4c(c3F)nc(nc4N5C6CCC5CNC6)OCC78CCCN7CC(C8)F)Cl)c(c(s2)N)C#N)F

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