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

C31H29F4N7OS — CID 166080555

IUPAC2-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
SMILESN#Cc1c(N)sc2c(F)ccc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C31H29F4N7OS/c32-15-9-31(6-1-7-42(31)11-15)14-43-30-39-26-19(29(40-30)41-12-16-2-3-17(13-41)38-16)8-22(34)24(25(26)35)18-4-5-21(33)27-23(18)20(10-36)28(37)44-27/h4-5,8,15-17,38H,1-3,6-7,9,11-14,37H2/t15-,16?,17?,31+/m1/s1
InChIKeyFROOGDCNSOBRRZ-LDKIVBMGSA-N
MW623.68 g/mol
LogP5.28
Rot. Bonds5

About 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

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 (PubChem CID 166080555) has the molecular formula C31H29F4N7OS and a molecular weight of 623.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID166080555
Molecular FormulaC31H29F4N7OS
Molecular Weight623.68 g/mol
Exact Mass623.21
IUPAC Name2-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
SMILESN#Cc1c(N)sc2c(F)ccc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C31H29F4N7OS/c32-15-9-31(6-1-7-42(31)11-15)14-43-30-39-26-19(29(40-30)41-12-16-2-3-17(13-41)38-16)8-22(34)24(25(26)35)18-4-5-21(33)27-23(18)20(10-36)28(37)44-27/h4-5,8,15-17,38H,1-3,6-7,9,11-14,37H2/t15-,16?,17?,31+/m1/s1
InChIKeyFROOGDCNSOBRRZ-LDKIVBMGSA-N
XLogP5.28
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170768100
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170186617
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
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-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[2-(methoxymethyl)azetidin-1-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170768635
2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-hydroxyazepan-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 169153602
N'-[3-cyano-4-[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]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 169126493
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-(2-cyanoethyl)pyrrolidin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170766670
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-[4-(2,2-difluoromorpholin-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170767812

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(N)sc2c(F)ccc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 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?
The InChIKey is FROOGDCNSOBRRZ-LDKIVBMGSA-N. The full InChI is InChI=1S/C31H29F4N7OS/c32-15-9-31(6-1-7-42(31)11-15)14-43-30-39-26-19(29(40-30)41-12-16-2-3-17(13-41)38-16)8-22(34)24(25(26)35)18-4-5-21(33)27-23(18)20(10-36)28(37)44-27/h4-5,8,15-17,38H,1-3,6-7,9,11-14,37H2/t15-,16?,17?,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 623.68 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166080555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).