4-cyclohexyl-2-methyl-5-[2-[3-[3-(4-methylimidazol-1-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile

C29H32N6OS — CID 59067838

About 4-cyclohexyl-2-methyl-5-[2-[3-[3-(4-methylimidazol-1-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile

4-cyclohexyl-2-methyl-5-[2-[3-[3-(4-methylimidazol-1-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (PubChem CID 59067838) has the molecular formula C29H32N6OS and a molecular weight of 512.68 g/mol. Its IUPAC name is 4-cyclohexyl-2-methyl-5-[2-[3-[3-(4-methylimidazol-1-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-cyclohexyl-2-methyl-5-[2-[3-[3-(4-methylimidazol-1-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
• PubChem CID: 59067838
• Molecular Formula: C29H32N6OS
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.24
• IUPAC Name: 4-cyclohexyl-2-methyl-5-[2-[3-[3-(4-methylimidazol-1-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
• SMILES: Cc1cn(CCCOc2cccc(Nc3nccc(-c4sc(C)c(C#N)c4C4CCCCC4)n3)c2)cn1
• InChI: InChI=1S/C29H32N6OS/c1-20-18-35(19-32-20)14-7-15-36-24-11-6-10-23(16-24)33-29-31-13-12-26(34-29)28-27(22-8-4-3-5-9-22)25(17-30)21(2)37-28/h6,10-13,16,18-19,22H,3-5,7-9,14-15H2,1-2H3,(H,31,33,34)
• InChIKey: WOWUDWSZQPIYCL-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 88.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-methyl-5-[2-[3-[3-(4-methylimidazol-1-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?

The IUPAC name of 4-cyclohexyl-2-methyl-5-[2-[3-[3-(4-methylimidazol-1-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (CID 59067838) is 4-cyclohexyl-2-methyl-5-[2-[3-[3-(4-methylimidazol-1-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.

What is the SMILES notation for 4-cyclohexyl-2-methyl-5-[2-[3-[3-(4-methylimidazol-1-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?

The canonical SMILES for 4-cyclohexyl-2-methyl-5-[2-[3-[3-(4-methylimidazol-1-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is Cc1cn(CCCOc2cccc(Nc3nccc(-c4sc(C)c(C#N)c4C4CCCCC4)n3)c2)cn1.

What is the InChIKey of 4-cyclohexyl-2-methyl-5-[2-[3-[3-(4-methylimidazol-1-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?

The InChIKey is WOWUDWSZQPIYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6OS/c1-20-18-35(19-32-20)14-7-15-36-24-11-6-10-23(16-24)33-29-31-13-12-26(34-29)28-27(22-8-4-3-5-9-22)25(17-30)21(2)37-28/h6,10-13,16,18-19,22H,3-5,7-9,14-15H2,1-2H3,(H,31,33,34).

What are the key properties of 4-cyclohexyl-2-methyl-5-[2-[3-[3-(4-methylimidazol-1-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?

4-cyclohexyl-2-methyl-5-[2-[3-[3-(4-methylimidazol-1-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile has a molecular weight of 512.68 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-2-methyl-5-[2-[3-[3-(4-methylimidazol-1-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 59067838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).