2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile

C32H33ClFN7O2S — CID 167294913

IUPAC2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile
SMILESCOc1c(Cl)c(-c2cccc3sc(N)c(C#N)c23)c(F)c2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4)c12
InChIInChI=1S/C32H33ClFN7O2S/c1-42-28-24-27(26(34)23(25(28)33)19-5-2-6-21-22(19)20(13-35)29(36)44-21)38-31(43-16-32-9-3-11-41(32)12-4-10-32)39-30(24)40-14-17-7-8-18(15-40)37-17/h2,5-6,17-18,37H,3-4,7-12,14-16,36H2,1H3
InChIKeyFYJVQBJVIHFQKI-UHFFFAOYSA-N
MW634.18 g/mol
LogP5.71
Rot. Bonds6

About 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 167294913) has the molecular formula C32H33ClFN7O2S and a molecular weight of 634.18 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile
PubChem CID167294913
Molecular FormulaC32H33ClFN7O2S
Molecular Weight634.18 g/mol
Exact Mass633.21
IUPAC Name2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile
SMILESCOc1c(Cl)c(-c2cccc3sc(N)c(C#N)c23)c(F)c2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4)c12
InChIInChI=1S/C32H33ClFN7O2S/c1-42-28-24-27(26(34)23(25(28)33)19-5-2-6-21-22(19)20(13-35)29(36)44-21)38-31(43-16-32-9-3-11-41(32)12-4-10-32)39-30(24)40-14-17-7-8-18(15-40)37-17/h2,5-6,17-18,37H,3-4,7-12,14-16,36H2,1H3
InChIKeyFYJVQBJVIHFQKI-UHFFFAOYSA-N
XLogP5.71
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.18
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 164878636
2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 171479071
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-5-fluoronaphthalen-2-ol
CID 170624302
2-amino-4-[4-[3-(2,2-difluoroethenyl)-3-methylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane
CID 177213413
2-amino-4-[6-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 174184392
2-amino-4-[6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 174173392
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 166080555
2-amino-4-[12-chloro-14-fluoro-17-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophene-3-carbonitrile
CID 167294901
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazoline
CID 170624184
2-amino-4-[4-amino-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170771840
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxyquinazoline-6-carbonitrile;formic acid
CID 175974637
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine
CID 164521268

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 167294913) is 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile is COc1c(Cl)c(-c2cccc3sc(N)c(C#N)c23)c(F)c2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4)c12.
What is the InChIKey of 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile?
The InChIKey is FYJVQBJVIHFQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN7O2S/c1-42-28-24-27(26(34)23(25(28)33)19-5-2-6-21-22(19)20(13-35)29(36)44-21)38-31(43-16-32-9-3-11-41(32)12-4-10-32)39-30(24)40-14-17-7-8-18(15-40)37-17/h2,5-6,17-18,37H,3-4,7-12,14-16,36H2,1H3.
What are the key properties of 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile?
2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 634.18 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 167294913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).