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

C31H31ClFN7OS — CID 164878636

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)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2cccc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C31H31ClFN7OS/c32-22-12-20-27(26(33)25(22)19-4-1-5-23-24(19)21(13-34)28(35)42-23)37-30(41-16-31-8-2-10-40(31)11-3-9-31)38-29(20)39-14-17-6-7-18(15-39)36-17/h1,4-5,12,17-18,36H,2-3,6-11,14-16,35H2
InChIKeyMLUXSQCEJCFLBV-UHFFFAOYSA-N
MW604.16 g/mol
LogP5.71
Rot. Bonds5

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)quinazolin-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)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 164878636) has the molecular formula C31H31ClFN7OS and a molecular weight of 604.16 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)quinazolin-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)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
PubChem CID164878636
Molecular FormulaC31H31ClFN7OS
Molecular Weight604.16 g/mol
Exact Mass603.20
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)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2cccc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C31H31ClFN7OS/c32-22-12-20-27(26(33)25(22)19-4-1-5-23-24(19)21(13-34)28(35)42-23)37-30(41-16-31-8-2-10-40(31)11-3-9-31)38-29(20)39-14-17-6-7-18(15-39)36-17/h1,4-5,12,17-18,36H,2-3,6-11,14-16,35H2
InChIKeyMLUXSQCEJCFLBV-UHFFFAOYSA-N
XLogP5.71
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.16
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)quinazolin-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)-5-methoxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 167294913
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-[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
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-[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-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 167467334
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
4-[6-chloro-4-[(1R,5S)-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]-3-cyclopropyl-7-fluoro-1-benzothiophen-2-amine
CID 169299990
2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 168996095
6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-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]quinazoline
CID 166929406
2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 169126353
2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile
CID 175990209

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)quinazolin-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)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 164878636) 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)quinazolin-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)quinazolin-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)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2cccc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)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)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?
The InChIKey is MLUXSQCEJCFLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN7OS/c32-22-12-20-27(26(33)25(22)19-4-1-5-23-24(19)21(13-34)28(35)42-23)37-30(41-16-31-8-2-10-40(31)11-3-9-31)38-29(20)39-14-17-6-7-18(15-39)36-17/h1,4-5,12,17-18,36H,2-3,6-11,14-16,35H2.
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)quinazolin-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)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 604.16 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 164878636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).