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

C31H27ClF5N7OS — CID 170319082

About 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

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 (PubChem CID 170319082) has the molecular formula C31H27ClF5N7OS and a molecular weight of 676.12 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170319082
• Molecular Formula: C31H27ClF5N7OS
• Molecular Weight: 676.12 g/mol
• Exact Mass: 675.16
• IUPAC Name: 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
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCC6(C5)NCC6(F)F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C31H27ClF5N7OS/c32-19-8-17-24(23(35)22(19)16-2-3-20(34)25-21(16)18(10-38)26(39)46-25)41-28(45-14-29-4-1-6-44(29)11-15(33)9-29)42-27(17)43-7-5-30(13-43)31(36,37)12-40-30/h2-3,8,15,40H,1,4-7,9,11-14,39H2/t15-,29+,30?/m1/s1
• InChIKey: XVLURQYNRVCTAC-GRKBILMRSA-N
• XLogP: 6.04
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.12
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCC6(C5)NCC6(F)F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 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?

The InChIKey is XVLURQYNRVCTAC-GRKBILMRSA-N. The full InChI is InChI=1S/C31H27ClF5N7OS/c32-19-8-17-24(23(35)22(19)16-2-3-20(34)25-21(16)18(10-38)26(39)46-25)41-28(45-14-29-4-1-6-44(29)11-15(33)9-29)42-27(17)43-7-5-30(13-43)31(36,37)12-40-30/h2-3,8,15,40H,1,4-7,9,11-14,39H2/t15-,29+,30?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 676.12 g/mol, XLogP of 6.04, 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-(3,3-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 is sourced from PubChem (CID 170319082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).