7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-6-methylidene-1-[3-(oxan-2-yloxy)propyl]purin-2-one

C32H38ClN5O4 — CID 154938087

About 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-6-methylidene-1-[3-(oxan-2-yloxy)propyl]purin-2-one

7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-6-methylidene-1-[3-(oxan-2-yloxy)propyl]purin-2-one (PubChem CID 154938087) has the molecular formula C32H38ClN5O4 and a molecular weight of 592.14 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-6-methylidene-1-[3-(oxan-2-yloxy)propyl]purin-2-one.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-6-methylidene-1-[3-(oxan-2-yloxy)propyl]purin-2-one
• PubChem CID: 154938087
• Molecular Formula: C32H38ClN5O4
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.26
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-6-methylidene-1-[3-(oxan-2-yloxy)propyl]purin-2-one
• SMILES: C=C1c2c(nc(-c3ccc(OC4CCC4)nc3)n2Cc2ccc(Cl)cc2)N(CC)C(=O)N1CCCOC1CCCCO1
• InChI: InChI=1S/C32H38ClN5O4/c1-3-36-31-29(22(2)37(32(36)39)17-7-19-41-28-10-4-5-18-40-28)38(21-23-11-14-25(33)15-12-23)30(35-31)24-13-16-27(34-20-24)42-26-8-6-9-26/h11-16,20,26,28H,2-10,17-19,21H2,1H3
• InChIKey: AIPHMVPNPLWHAD-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 81.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-6-methylidene-1-[3-(oxan-2-yloxy)propyl]purin-2-one?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-6-methylidene-1-[3-(oxan-2-yloxy)propyl]purin-2-one (CID 154938087) is 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-6-methylidene-1-[3-(oxan-2-yloxy)propyl]purin-2-one.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-6-methylidene-1-[3-(oxan-2-yloxy)propyl]purin-2-one?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-6-methylidene-1-[3-(oxan-2-yloxy)propyl]purin-2-one is C=C1c2c(nc(-c3ccc(OC4CCC4)nc3)n2Cc2ccc(Cl)cc2)N(CC)C(=O)N1CCCOC1CCCCO1.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-6-methylidene-1-[3-(oxan-2-yloxy)propyl]purin-2-one?

The InChIKey is AIPHMVPNPLWHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O4/c1-3-36-31-29(22(2)37(32(36)39)17-7-19-41-28-10-4-5-18-40-28)38(21-23-11-14-25(33)15-12-23)30(35-31)24-13-16-27(34-20-24)42-26-8-6-9-26/h11-16,20,26,28H,2-10,17-19,21H2,1H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-6-methylidene-1-[3-(oxan-2-yloxy)propyl]purin-2-one?

7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-6-methylidene-1-[3-(oxan-2-yloxy)propyl]purin-2-one has a molecular weight of 592.14 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-6-methylidene-1-[3-(oxan-2-yloxy)propyl]purin-2-one is sourced from PubChem (CID 154938087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).