2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C32H32ClF3N6O2S — CID 164878384

IUPAC2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(N2C3CCCC2COC3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C25H20ClF2N5O2S.C7H12FN/c1-34-25-31-21-14(24(32-25)33-11-3-2-4-12(33)10-35-9-11)7-16(26)19(20(21)28)13-5-6-17(27)22-18(13)15(8-29)23(30)36-22;8-6-4-7-2-1-3-9(7)5-6/h5-7,11-12H,2-4,9-10,30H2,1H3;6-7H,1-5H2
InChIKeyKQYVHYKZJKBHMS-UHFFFAOYSA-N
MW657.16 g/mol
LogP6.86
Rot. Bonds3

About 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 164878384) has the molecular formula C32H32ClF3N6O2S and a molecular weight of 657.16 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID164878384
Molecular FormulaC32H32ClF3N6O2S
Molecular Weight657.16 g/mol
Exact Mass656.19
IUPAC Name2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(N2C3CCCC2COC3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C25H20ClF2N5O2S.C7H12FN/c1-34-25-31-21-14(24(32-25)33-11-3-2-4-12(33)10-35-9-11)7-16(26)19(20(21)28)13-5-6-17(27)22-18(13)15(8-29)23(30)36-22;8-6-4-7-2-1-3-9(7)5-6/h5-7,11-12H,2-4,9-10,30H2,1H3;6-7H,1-5H2
InChIKeyKQYVHYKZJKBHMS-UHFFFAOYSA-N
XLogP6.86
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.16
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

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Related Compounds

2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 168995718
2-amino-4-[6-chloro-4-(5-cyclopropyl-1,4-oxazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170967503
2-amino-7-fluoro-4-[8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767495
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-thiomorpholin-4-yl-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767493
2-amino-4-[4-(5-azaspiro[2.3]hexan-5-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170768566
2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767809
4-[4-(4-acetylpiperazin-1-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170768205
2-amino-4-[6-chloro-8-fluoro-4-[(4-fluoro-5-methylpyrrolidin-2-yl)methylamino]-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 167467308
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 162743303
N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767283
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl(1,3-oxazol-2-ylmethyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170768512
2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 167467350

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 164878384) is 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N2C3CCCC2COC3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.FC1CC2CCCN2C1.
What is the InChIKey of 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is KQYVHYKZJKBHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N5O2S.C7H12FN/c1-34-25-31-21-14(24(32-25)33-11-3-2-4-12(33)10-35-9-11)7-16(26)19(20(21)28)13-5-6-17(27)22-18(13)15(8-29)23(30)36-22;8-6-4-7-2-1-3-9(7)5-6/h5-7,11-12H,2-4,9-10,30H2,1H3;6-7H,1-5H2.
What are the key properties of 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 657.16 g/mol, XLogP of 6.86, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 164878384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).