[4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone

C29H33N7O — CID 67037350

About [4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone

[4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 67037350) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is [4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: [4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
• PubChem CID: 67037350
• Molecular Formula: C29H33N7O
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.27
• IUPAC Name: [4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
• SMILES: Cc1ccc(N2CCN(C(=O)c3ccc(Nc4nccc(-c5cnc(C)n5C(C)C)n4)cc3)CC2)cc1
• InChI: InChI=1S/C29H33N7O/c1-20(2)36-22(4)31-19-27(36)26-13-14-30-29(33-26)32-24-9-7-23(8-10-24)28(37)35-17-15-34(16-18-35)25-11-5-21(3)6-12-25/h5-14,19-20H,15-18H2,1-4H3,(H,30,32,33)
• InChIKey: RJHWHKSERBUJFI-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?

The IUPAC name of [4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone (CID 67037350) is [4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone.

What is the SMILES notation for [4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?

The canonical SMILES for [4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone is Cc1ccc(N2CCN(C(=O)c3ccc(Nc4nccc(-c5cnc(C)n5C(C)C)n4)cc3)CC2)cc1.

What is the InChIKey of [4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?

The InChIKey is RJHWHKSERBUJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O/c1-20(2)36-22(4)31-19-27(36)26-13-14-30-29(33-26)32-24-9-7-23(8-10-24)28(37)35-17-15-34(16-18-35)25-11-5-21(3)6-12-25/h5-14,19-20H,15-18H2,1-4H3,(H,30,32,33).

What are the key properties of [4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?

[4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 495.63 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 67037350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).