2-diazenyl-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-(7-oxabicyclo[4.2.1]nonan-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C37H42F2N8O2S — CID 170186485

About 2-diazenyl-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-(7-oxabicyclo[4.2.1]nonan-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-diazenyl-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-(7-oxabicyclo[4.2.1]nonan-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170186485) has the molecular formula C37H42F2N8O2S and a molecular weight of 700.86 g/mol. Its IUPAC name is 2-diazenyl-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-(7-oxabicyclo[4.2.1]nonan-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-diazenyl-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-(7-oxabicyclo[4.2.1]nonan-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170186485
• Molecular Formula: C37H42F2N8O2S
• Molecular Weight: 700.86 g/mol
• Exact Mass: 700.31
• IUPAC Name: 2-diazenyl-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-(7-oxabicyclo[4.2.1]nonan-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: [H]/N=N/c1sc2c(F)ccc(-c3ncc4c(N(C)CC5(N(C)C)CCC5)nc(OCC5(CC6CCC7COC(C7)C6)CC5)nc4c3F)c2c1C#N
• InChI: InChI=1S/C37H42F2N8O2S/c1-46(2)37(9-4-10-37)19-47(3)33-26-17-42-30(24-7-8-27(38)32-28(24)25(16-40)34(45-41)50-32)29(39)31(26)43-35(44-33)49-20-36(11-12-36)15-21-5-6-22-14-23(13-21)48-18-22/h7-8,17,21-23,41H,4-6,9-15,18-20H2,1-3H3/b45-41+
• InChIKey: VPOKBROVBRXRDN-LYMKOHMFSA-N
• XLogP: 8.39
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.86
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-diazenyl-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-(7-oxabicyclo[4.2.1]nonan-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-diazenyl-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-(7-oxabicyclo[4.2.1]nonan-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170186485) is 2-diazenyl-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-(7-oxabicyclo[4.2.1]nonan-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-diazenyl-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-(7-oxabicyclo[4.2.1]nonan-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-diazenyl-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-(7-oxabicyclo[4.2.1]nonan-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is [H]/N=N/c1sc2c(F)ccc(-c3ncc4c(N(C)CC5(N(C)C)CCC5)nc(OCC5(CC6CCC7COC(C7)C6)CC5)nc4c3F)c2c1C#N.

What is the InChIKey of 2-diazenyl-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-(7-oxabicyclo[4.2.1]nonan-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is VPOKBROVBRXRDN-LYMKOHMFSA-N. The full InChI is InChI=1S/C37H42F2N8O2S/c1-46(2)37(9-4-10-37)19-47(3)33-26-17-42-30(24-7-8-27(38)32-28(24)25(16-40)34(45-41)50-32)29(39)31(26)43-35(44-33)49-20-36(11-12-36)15-21-5-6-22-14-23(13-21)48-18-22/h7-8,17,21-23,41H,4-6,9-15,18-20H2,1-3H3/b45-41+.

What are the key properties of 2-diazenyl-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-(7-oxabicyclo[4.2.1]nonan-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-diazenyl-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-(7-oxabicyclo[4.2.1]nonan-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 700.86 g/mol, XLogP of 8.39, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-diazenyl-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-(7-oxabicyclo[4.2.1]nonan-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170186485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).