4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile

C30H28N6O — CID 159794772

About 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile

4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile (PubChem CID 159794772) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile
• PubChem CID: 159794772
• Molecular Formula: C30H28N6O
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.23
• IUPAC Name: 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile
• SMILES: COc1cccc(-c2nc(C3CCN(c4ncnc5c4C=C(c4ccc(C#N)cc4)C5)CC3)[nH]c2C)c1
• InChI: InChI=1S/C30H28N6O/c1-19-28(23-4-3-5-25(14-23)37-2)35-29(34-19)22-10-12-36(13-11-22)30-26-15-24(16-27(26)32-18-33-30)21-8-6-20(17-31)7-9-21/h3-9,14-15,18,22H,10-13,16H2,1-2H3,(H,34,35)
• InChIKey: NJAIDYIHYYZQDG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 90.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile?

The IUPAC name of 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile (CID 159794772) is 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile.

What is the SMILES notation for 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile?

The canonical SMILES for 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile is COc1cccc(-c2nc(C3CCN(c4ncnc5c4C=C(c4ccc(C#N)cc4)C5)CC3)[nH]c2C)c1.

What is the InChIKey of 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile?

The InChIKey is NJAIDYIHYYZQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O/c1-19-28(23-4-3-5-25(14-23)37-2)35-29(34-19)22-10-12-36(13-11-22)30-26-15-24(16-27(26)32-18-33-30)21-8-6-20(17-31)7-9-21/h3-9,14-15,18,22H,10-13,16H2,1-2H3,(H,34,35).

What are the key properties of 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile?

4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile has a molecular weight of 488.60 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 159794772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).