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

C36H39ClF2N8O3S — CID 174222446

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

2-amino-4-[6-chloro-8-fluoro-4-[2-(3-methoxyazetidine-1-carbonyl)-2,8-diazaspiro[3.5]nonan-8-yl]-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 174222446) has the molecular formula C36H39ClF2N8O3S and a molecular weight of 737.28 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-4-[2-(3-methoxyazetidine-1-carbonyl)-2,8-diazaspiro[3.5]nonan-8-yl]-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-4-[2-(3-methoxyazetidine-1-carbonyl)-2,8-diazaspiro[3.5]nonan-8-yl]-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 174222446
• Molecular Formula: C36H39ClF2N8O3S
• Molecular Weight: 737.28 g/mol
• Exact Mass: 736.25
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-4-[2-(3-methoxyazetidine-1-carbonyl)-2,8-diazaspiro[3.5]nonan-8-yl]-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: COC1CN(C(=O)N2CC3(CCCN(c4nc(O[C@@H](C)C5CCCN5C)nc5c(F)c(-c6ccc(F)c7sc(N)c(C#N)c67)c(Cl)cc45)C3)C2)C1
• InChI: InChI=1S/C36H39ClF2N8O3S/c1-19(26-6-4-10-44(26)2)50-34-42-30-22(12-24(37)28(29(30)39)21-7-8-25(38)31-27(21)23(13-40)32(41)51-31)33(43-34)45-11-5-9-36(16-45)17-47(18-36)35(48)46-14-20(15-46)49-3/h7-8,12,19-20,26H,4-6,9-11,14-18,41H2,1-3H3/t19-,26?/m0/s1
• InChIKey: CHIIVVVXOOYTLL-SXMXNQBWSA-N
• XLogP: 6.11
• TPSA: 124.08 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	737.28
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-4-[2-(3-methoxyazetidine-1-carbonyl)-2,8-diazaspiro[3.5]nonan-8-yl]-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 174222446) is 2-amino-4-[6-chloro-8-fluoro-4-[2-(3-methoxyazetidine-1-carbonyl)-2,8-diazaspiro[3.5]nonan-8-yl]-2-[(1S)-1-(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-8-fluoro-4-[2-(3-methoxyazetidine-1-carbonyl)-2,8-diazaspiro[3.5]nonan-8-yl]-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-4-[2-(3-methoxyazetidine-1-carbonyl)-2,8-diazaspiro[3.5]nonan-8-yl]-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is COC1CN(C(=O)N2CC3(CCCN(c4nc(O[C@@H](C)C5CCCN5C)nc5c(F)c(-c6ccc(F)c7sc(N)c(C#N)c67)c(Cl)cc45)C3)C2)C1.

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

The InChIKey is CHIIVVVXOOYTLL-SXMXNQBWSA-N. The full InChI is InChI=1S/C36H39ClF2N8O3S/c1-19(26-6-4-10-44(26)2)50-34-42-30-22(12-24(37)28(29(30)39)21-7-8-25(38)31-27(21)23(13-40)32(41)51-31)33(43-34)45-11-5-9-36(16-45)17-47(18-36)35(48)46-14-20(15-46)49-3/h7-8,12,19-20,26H,4-6,9-11,14-18,41H2,1-3H3/t19-,26?/m0/s1.

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

2-amino-4-[6-chloro-8-fluoro-4-[2-(3-methoxyazetidine-1-carbonyl)-2,8-diazaspiro[3.5]nonan-8-yl]-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 737.28 g/mol, XLogP of 6.11, 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-8-fluoro-4-[2-(3-methoxyazetidine-1-carbonyl)-2,8-diazaspiro[3.5]nonan-8-yl]-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 174222446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).