2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C36H35ClF2N8O2S — CID 170319164

About 2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170319164) has the molecular formula C36H35ClF2N8O2S and a molecular weight of 717.25 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170319164
• Molecular Formula: C36H35ClF2N8O2S
• Molecular Weight: 717.25 g/mol
• Exact Mass: 716.23
• IUPAC Name: 2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC(Oc1nc(N2CCCC3(CCN3C(=O)[C@@H]3C[C@H]3C#N)C2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C36H35ClF2N8O2S/c1-18(26-5-3-10-45(26)2)49-35-43-30-22(14-24(37)28(29(30)39)20-6-7-25(38)31-27(20)23(16-41)32(42)50-31)33(44-35)46-11-4-8-36(17-46)9-12-47(36)34(48)21-13-19(21)15-40/h6-7,14,18-19,21,26H,3-5,8-13,17,42H2,1-2H3/t18?,19-,21+,26-,36?/m0/s1
• InChIKey: CABJEKPGERCDNO-YFZBCZCGSA-N
• XLogP: 6.49
• TPSA: 135.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.25
LogP ≤ 5	6.49
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-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170319164) is 2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC(Oc1nc(N2CCCC3(CCN3C(=O)[C@@H]3C[C@H]3C#N)C2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1)[C@@H]1CCCN1C.

What is the InChIKey of 2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is CABJEKPGERCDNO-YFZBCZCGSA-N. The full InChI is InChI=1S/C36H35ClF2N8O2S/c1-18(26-5-3-10-45(26)2)49-35-43-30-22(14-24(37)28(29(30)39)20-6-7-25(38)31-27(20)23(16-41)32(42)50-31)33(44-35)46-11-4-8-36(17-46)9-12-47(36)34(48)21-13-19(21)15-40/h6-7,14,18-19,21,26H,3-5,8-13,17,42H2,1-2H3/t18?,19-,21+,26-,36?/m0/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 717.25 g/mol, XLogP of 6.49, 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-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170319164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).