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

C31H30ClF3N6O2S — CID 169153602

IUPAC2-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
SMILESN#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCCC[C@H](O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C31H30ClF3N6O2S/c32-21-10-19-26(25(35)24(21)18-5-6-22(34)27-23(18)20(12-36)28(37)44-27)38-30(39-29(19)40-8-2-1-4-17(42)14-40)43-15-31-7-3-9-41(31)13-16(33)11-31/h5-6,10,16-17,42H,1-4,7-9,11,13-15,37H2/t16-,17+,31+/m1/s1
InChIKeyFRJGHWCMERVQNX-JONPEHNUSA-N
MW643.14 g/mol
LogP6.20
Rot. Bonds5

About 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

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 (PubChem CID 169153602) has the molecular formula C31H30ClF3N6O2S and a molecular weight of 643.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID169153602
Molecular FormulaC31H30ClF3N6O2S
Molecular Weight643.14 g/mol
Exact Mass642.18
IUPAC Name2-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
SMILESN#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCCC[C@H](O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C31H30ClF3N6O2S/c32-21-10-19-26(25(35)24(21)18-5-6-22(34)27-23(18)20(12-36)28(37)44-27)38-30(39-29(19)40-8-2-1-4-17(42)14-40)43-15-31-7-3-9-41(31)13-16(33)11-31/h5-6,10,16-17,42H,1-4,7-9,11,13-15,37H2/t16-,17+,31+/m1/s1
InChIKeyFRJGHWCMERVQNX-JONPEHNUSA-N
XLogP6.20
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.14
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxoazepan-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 169153616
(2S)-1-[4-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-hydroxy-1,4-diazepane-1-carbonyl]azetidine-2-carbonitrile
CID 170059641
2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-9-azaspiro[3.6]decan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 169126203
2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 171415671
tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170679669
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
2-amino-4-[6-chloro-4-[6-(difluoromethyl)-6-hydroxy-1,4-oxazepan-4-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 169153597
2-amino-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane
CID 177213095
2-amino-4-[6-chloro-4-[1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.5]nonan-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 170572197
8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile
CID 171415739
2-amino-4-[6-chloro-4-[1-(2,2-difluoroethenyl)-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 177213266

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCCC[C@H](O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 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?
The InChIKey is FRJGHWCMERVQNX-JONPEHNUSA-N. The full InChI is InChI=1S/C31H30ClF3N6O2S/c32-21-10-19-26(25(35)24(21)18-5-6-22(34)27-23(18)20(12-36)28(37)44-27)38-30(39-29(19)40-8-2-1-4-17(42)14-40)43-15-31-7-3-9-41(31)13-16(33)11-31/h5-6,10,16-17,42H,1-4,7-9,11,13-15,37H2/t16-,17+,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 643.14 g/mol, XLogP of 6.20, 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-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 is sourced from PubChem (CID 169153602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).