3-[2-[2,6-bis(methylsulfanyl)-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile

C31H33FN4O2S2 — CID 130427475

About 3-[2-[2,6-bis(methylsulfanyl)-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile

3-[2-[2,6-bis(methylsulfanyl)-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 130427475) has the molecular formula C31H33FN4O2S2 and a molecular weight of 576.76 g/mol. Its IUPAC name is 3-[2-[2,6-bis(methylsulfanyl)-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 3-[2-[2,6-bis(methylsulfanyl)-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
• PubChem CID: 130427475
• Molecular Formula: C31H33FN4O2S2
• Molecular Weight: 576.76 g/mol
• Exact Mass: 576.20
• IUPAC Name: 3-[2-[2,6-bis(methylsulfanyl)-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
• SMILES: COc1nc2ccc(C#N)cc2cc1C(c1cccc(C)c1F)C(O)(CCN(C)C)c1cc(SC)nc(SC)c1
• InChI: InChI=1S/C31H33FN4O2S2/c1-19-8-7-9-23(29(19)32)28(24-15-21-14-20(18-33)10-11-25(21)34-30(24)38-4)31(37,12-13-36(2)3)22-16-26(39-5)35-27(17-22)40-6/h7-11,14-17,28,37H,12-13H2,1-6H3
• InChIKey: WBEFLULHCBLLMW-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 82.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.76
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,6-bis(methylsulfanyl)-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?

The IUPAC name of 3-[2-[2,6-bis(methylsulfanyl)-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (CID 130427475) is 3-[2-[2,6-bis(methylsulfanyl)-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.

What is the SMILES notation for 3-[2-[2,6-bis(methylsulfanyl)-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?

The canonical SMILES for 3-[2-[2,6-bis(methylsulfanyl)-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is COc1nc2ccc(C#N)cc2cc1C(c1cccc(C)c1F)C(O)(CCN(C)C)c1cc(SC)nc(SC)c1.

What is the InChIKey of 3-[2-[2,6-bis(methylsulfanyl)-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?

The InChIKey is WBEFLULHCBLLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O2S2/c1-19-8-7-9-23(29(19)32)28(24-15-21-14-20(18-33)10-11-25(21)34-30(24)38-4)31(37,12-13-36(2)3)22-16-26(39-5)35-27(17-22)40-6/h7-11,14-17,28,37H,12-13H2,1-6H3.

What are the key properties of 3-[2-[2,6-bis(methylsulfanyl)-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?

3-[2-[2,6-bis(methylsulfanyl)-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 576.76 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2,6-bis(methylsulfanyl)-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 130427475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).