2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C24H17ClF2N6S — CID 166165352

IUPAC2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5C6CCC67CNCC57)ncnc4c3F)c12
InChIInChI=1S/C24H17ClF2N6S/c25-13-5-11-20(31-9-32-23(11)33-15-3-4-24(15)8-30-7-16(24)33)19(27)18(13)10-1-2-14(26)21-17(10)12(6-28)22(29)34-21/h1-2,5,9,15-16,30H,3-4,7-8,29H2
InChIKeyAQOIILFCZLLTHW-UHFFFAOYSA-N
MW494.96 g/mol
LogP4.84
Rot. Bonds2

About 2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 166165352) has the molecular formula C24H17ClF2N6S and a molecular weight of 494.96 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID166165352
Molecular FormulaC24H17ClF2N6S
Molecular Weight494.96 g/mol
Exact Mass494.09
IUPAC Name2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5C6CCC67CNCC57)ncnc4c3F)c12
InChIInChI=1S/C24H17ClF2N6S/c25-13-5-11-20(31-9-32-23(11)33-15-3-4-24(15)8-30-7-16(24)33)19(27)18(13)10-1-2-14(26)21-17(10)12(6-28)22(29)34-21/h1-2,5,9,15-16,30H,3-4,7-8,29H2
InChIKeyAQOIILFCZLLTHW-UHFFFAOYSA-N
XLogP4.84
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170768851
2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 178152783
2-amino-4-[6-chloro-8-fluoro-4-piperazin-1-yl-2-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 166165387
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
tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 166165351
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]-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-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 164878614
2-amino-4-[6-chloro-2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170967489
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
2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170274847
2-amino-4-[6-chloro-4-(3,3-difluoro-1,7-diazaspiro[3.4]octan-7-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 170319082

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 166165352) is 2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5C6CCC67CNCC57)ncnc4c3F)c12.
What is the InChIKey of 2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is AQOIILFCZLLTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N6S/c25-13-5-11-20(31-9-32-23(11)33-15-3-4-24(15)8-30-7-16(24)33)19(27)18(13)10-1-2-14(26)21-17(10)12(6-28)22(29)34-21/h1-2,5,9,15-16,30H,3-4,7-8,29H2.
What are the key properties of 2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 494.96 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166165352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).