8-[2-(cyclopropylmethoxy)-6-fluoro-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-6-methylidene-3-propan-2-yl-1-propylpurin-2-one

C28H31F2N5O2 — CID 166884574

About 8-[2-(cyclopropylmethoxy)-6-fluoro-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-6-methylidene-3-propan-2-yl-1-propylpurin-2-one

8-[2-(cyclopropylmethoxy)-6-fluoro-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-6-methylidene-3-propan-2-yl-1-propylpurin-2-one (PubChem CID 166884574) has the molecular formula C28H31F2N5O2 and a molecular weight of 507.59 g/mol. Its IUPAC name is 8-[2-(cyclopropylmethoxy)-6-fluoro-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-6-methylidene-3-propan-2-yl-1-propylpurin-2-one.

Molecular Properties

• Compound Name: 8-[2-(cyclopropylmethoxy)-6-fluoro-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-6-methylidene-3-propan-2-yl-1-propylpurin-2-one
• PubChem CID: 166884574
• Molecular Formula: C28H31F2N5O2
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: 8-[2-(cyclopropylmethoxy)-6-fluoro-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-6-methylidene-3-propan-2-yl-1-propylpurin-2-one
• SMILES: C=C1c2c(nc(-c3ccc(F)nc3OCC3CC3)n2Cc2ccc(F)cc2)N(C(C)C)C(=O)N1CCC
• InChI: InChI=1S/C28H31F2N5O2/c1-5-14-33-18(4)24-26(35(17(2)3)28(33)36)32-25(34(24)15-19-8-10-21(29)11-9-19)22-12-13-23(30)31-27(22)37-16-20-6-7-20/h8-13,17,20H,4-7,14-16H2,1-3H3
• InChIKey: MNVHLGYAXZPODQ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 63.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-(cyclopropylmethoxy)-6-fluoro-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-6-methylidene-3-propan-2-yl-1-propylpurin-2-one?

The IUPAC name of 8-[2-(cyclopropylmethoxy)-6-fluoro-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-6-methylidene-3-propan-2-yl-1-propylpurin-2-one (CID 166884574) is 8-[2-(cyclopropylmethoxy)-6-fluoro-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-6-methylidene-3-propan-2-yl-1-propylpurin-2-one.

What is the SMILES notation for 8-[2-(cyclopropylmethoxy)-6-fluoro-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-6-methylidene-3-propan-2-yl-1-propylpurin-2-one?

The canonical SMILES for 8-[2-(cyclopropylmethoxy)-6-fluoro-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-6-methylidene-3-propan-2-yl-1-propylpurin-2-one is C=C1c2c(nc(-c3ccc(F)nc3OCC3CC3)n2Cc2ccc(F)cc2)N(C(C)C)C(=O)N1CCC.

What is the InChIKey of 8-[2-(cyclopropylmethoxy)-6-fluoro-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-6-methylidene-3-propan-2-yl-1-propylpurin-2-one?

The InChIKey is MNVHLGYAXZPODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O2/c1-5-14-33-18(4)24-26(35(17(2)3)28(33)36)32-25(34(24)15-19-8-10-21(29)11-9-19)22-12-13-23(30)31-27(22)37-16-20-6-7-20/h8-13,17,20H,4-7,14-16H2,1-3H3.

What are the key properties of 8-[2-(cyclopropylmethoxy)-6-fluoro-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-6-methylidene-3-propan-2-yl-1-propylpurin-2-one?

8-[2-(cyclopropylmethoxy)-6-fluoro-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-6-methylidene-3-propan-2-yl-1-propylpurin-2-one has a molecular weight of 507.59 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(cyclopropylmethoxy)-6-fluoro-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-6-methylidene-3-propan-2-yl-1-propylpurin-2-one is sourced from PubChem (CID 166884574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).