2-amino-4-[6-chloro-4-[6,6-difluoro-2-[(1R,2R)-2-(methylamino)cyclopropanecarbonyl]-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

C38H38ClF5N8O2S — CID 177000551

About 2-amino-4-[6-chloro-4-[6,6-difluoro-2-[(1R,2R)-2-(methylamino)cyclopropanecarbonyl]-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

2-amino-4-[6-chloro-4-[6,6-difluoro-2-[(1R,2R)-2-(methylamino)cyclopropanecarbonyl]-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 (PubChem CID 177000551) has the molecular formula C38H38ClF5N8O2S and a molecular weight of 801.29 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[6,6-difluoro-2-[(1R,2R)-2-(methylamino)cyclopropanecarbonyl]-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.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[6,6-difluoro-2-[(1R,2R)-2-(methylamino)cyclopropanecarbonyl]-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
• PubChem CID: 177000551
• Molecular Formula: C38H38ClF5N8O2S
• Molecular Weight: 801.29 g/mol
• Exact Mass: 800.24
• IUPAC Name: 2-amino-4-[6-chloro-4-[6,6-difluoro-2-[(1R,2R)-2-(methylamino)cyclopropanecarbonyl]-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
• SMILES: CN[C@@H]1C[C@H]1C(=O)N1CC2(C1)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc13)CCC(F)(F)C2
• InChI: InChI=1S/C38H38ClF5N8O2S/c1-47-26-10-21(26)34(53)51-16-36(17-51)14-38(43,44)6-8-50(15-36)33-22-9-24(39)28(20-3-4-25(41)31-27(20)23(12-45)32(46)55-31)29(42)30(22)48-35(49-33)54-18-37-5-2-7-52(37)13-19(40)11-37/h3-4,9,19,21,26,47H,2,5-8,10-11,13-18,46H2,1H3/t19-,21-,26-,37+/m1/s1
• InChIKey: LQBXBCNORSBKBZ-AIZZIODWSA-N
• XLogP: 6.52
• TPSA: 123.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.29
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[6,6-difluoro-2-[(1R,2R)-2-(methylamino)cyclopropanecarbonyl]-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?

The IUPAC name of 2-amino-4-[6-chloro-4-[6,6-difluoro-2-[(1R,2R)-2-(methylamino)cyclopropanecarbonyl]-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 177000551) is 2-amino-4-[6-chloro-4-[6,6-difluoro-2-[(1R,2R)-2-(methylamino)cyclopropanecarbonyl]-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.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[6,6-difluoro-2-[(1R,2R)-2-(methylamino)cyclopropanecarbonyl]-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?

The canonical SMILES for 2-amino-4-[6-chloro-4-[6,6-difluoro-2-[(1R,2R)-2-(methylamino)cyclopropanecarbonyl]-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 is CN[C@@H]1C[C@H]1C(=O)N1CC2(C1)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc13)CCC(F)(F)C2.

What is the InChIKey of 2-amino-4-[6-chloro-4-[6,6-difluoro-2-[(1R,2R)-2-(methylamino)cyclopropanecarbonyl]-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?

The InChIKey is LQBXBCNORSBKBZ-AIZZIODWSA-N. The full InChI is InChI=1S/C38H38ClF5N8O2S/c1-47-26-10-21(26)34(53)51-16-36(17-51)14-38(43,44)6-8-50(15-36)33-22-9-24(39)28(20-3-4-25(41)31-27(20)23(12-45)32(46)55-31)29(42)30(22)48-35(49-33)54-18-37-5-2-7-52(37)13-19(40)11-37/h3-4,9,19,21,26,47H,2,5-8,10-11,13-18,46H2,1H3/t19-,21-,26-,37+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[6,6-difluoro-2-[(1R,2R)-2-(methylamino)cyclopropanecarbonyl]-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?

2-amino-4-[6-chloro-4-[6,6-difluoro-2-[(1R,2R)-2-(methylamino)cyclopropanecarbonyl]-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 has a molecular weight of 801.29 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[6,6-difluoro-2-[(1R,2R)-2-(methylamino)cyclopropanecarbonyl]-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 is sourced from PubChem (CID 177000551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).