2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C35H32ClF4N7O3S — CID 177000282

About 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 177000282) has the molecular formula C35H32ClF4N7O3S and a molecular weight of 742.20 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 177000282
• Molecular Formula: C35H32ClF4N7O3S
• Molecular Weight: 742.20 g/mol
• Exact Mass: 741.19
• IUPAC Name: 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCOC6(CN(C(=O)[C@H]7CC7(F)F)C6)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C35H32ClF4N7O3S/c36-22-11-19-27(26(38)25(22)18-3-4-23(37)28-24(18)20(13-41)29(42)51-28)43-32(49-17-33-5-1-7-47(33)8-2-6-33)44-30(19)45-9-10-50-34(14-45)15-46(16-34)31(48)21-12-35(21,39)40/h3-4,11,21H,1-2,5-10,12,14-17,42H2/t21-/m1/s1
• InChIKey: PAVOTXLKIALDCS-OAQYLSRUSA-N
• XLogP: 5.98
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.20
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 177000282) is 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCOC6(CN(C(=O)[C@H]7CC7(F)F)C6)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is PAVOTXLKIALDCS-OAQYLSRUSA-N. The full InChI is InChI=1S/C35H32ClF4N7O3S/c36-22-11-19-27(26(38)25(22)18-3-4-23(37)28-24(18)20(13-41)29(42)51-28)43-32(49-17-33-5-1-7-47(33)8-2-6-33)44-30(19)45-9-10-50-34(14-45)15-46(16-34)31(48)21-12-35(21,39)40/h3-4,11,21H,1-2,5-10,12,14-17,42H2/t21-/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 742.20 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177000282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).