2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile

C29H28F3N7O2S — CID 170967516

IUPAC2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c(F)ccc(-c3ncc4c(N5CCCOCC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C29H28F3N7O2S/c30-16-11-29(5-1-7-39(29)14-16)15-41-28-36-24-19(27(37-28)38-6-2-9-40-10-8-38)13-35-23(22(24)32)17-3-4-20(31)25-21(17)18(12-33)26(34)42-25/h3-4,13,16H,1-2,5-11,14-15,34H2/t16-,29+/m1/s1
InChIKeyHENJWQZWLMCFRK-BCOMRZATSA-N
MW595.65 g/mol
LogP4.82
Rot. Bonds5

About 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 170967516) has the molecular formula C29H28F3N7O2S and a molecular weight of 595.65 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
PubChem CID170967516
Molecular FormulaC29H28F3N7O2S
Molecular Weight595.65 g/mol
Exact Mass595.20
IUPAC Name2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c(F)ccc(-c3ncc4c(N5CCCOCC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C29H28F3N7O2S/c30-16-11-29(5-1-7-39(29)14-16)15-41-28-36-24-19(27(37-28)38-6-2-9-40-10-8-38)13-35-23(22(24)32)17-3-4-20(31)25-21(17)18(12-33)26(34)42-25/h3-4,13,16H,1-2,5-11,14-15,34H2/t16-,29+/m1/s1
InChIKeyHENJWQZWLMCFRK-BCOMRZATSA-N
XLogP4.82
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-[4-[(1R,5R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 177213415
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-[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
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-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-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 172652580
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
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-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-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-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 171415534
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
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile (CID 170967516) is 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3ncc4c(N5CCCOCC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile?
The InChIKey is HENJWQZWLMCFRK-BCOMRZATSA-N. The full InChI is InChI=1S/C29H28F3N7O2S/c30-16-11-29(5-1-7-39(29)14-16)15-41-28-36-24-19(27(37-28)38-6-2-9-40-10-8-38)13-35-23(22(24)32)17-3-4-20(31)25-21(17)18(12-33)26(34)42-25/h3-4,13,16H,1-2,5-11,14-15,34H2/t16-,29+/m1/s1.
What are the key properties of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile?
2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 595.65 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170967516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).