7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C32H36N6O — CID 158547040

About 7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158547040) has the molecular formula C32H36N6O and a molecular weight of 520.68 g/mol. Its IUPAC name is 7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 158547040
• Molecular Formula: C32H36N6O
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.30
• IUPAC Name: 7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ncc(C4CCN(C)CC4)n3C)cc1)C(=O)C2
• InChI: InChI=1S/C32H36N6O/c1-21(2)26-7-5-6-8-27(26)30-33-18-25-17-29(39)38(32(25)35-30)20-22-9-11-24(12-10-22)31-34-19-28(37(31)4)23-13-15-36(3)16-14-23/h5-12,18-19,21,23H,13-17,20H2,1-4H3
• InChIKey: QBEQYPLIMDPMNJ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158547040) is 7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ncc(C4CCN(C)CC4)n3C)cc1)C(=O)C2.

What is the InChIKey of 7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is QBEQYPLIMDPMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O/c1-21(2)26-7-5-6-8-27(26)30-33-18-25-17-29(39)38(32(25)35-30)20-22-9-11-24(12-10-22)31-34-19-28(37(31)4)23-13-15-36(3)16-14-23/h5-12,18-19,21,23H,13-17,20H2,1-4H3.

What are the key properties of 7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 520.68 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158547040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).