5-[6-(5-chloro-3-pyridinyl)-8-[(2-fluorophenyl)-methoxymethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

C₂₈H₂₇ClFN₇O₃ — CID 90319460

About 5-[6-(5-chloro-3-pyridinyl)-8-[(2-fluorophenyl)-methoxymethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

5-[6-(5-chloro-3-pyridinyl)-8-[(2-fluorophenyl)-methoxymethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90319460) has the molecular formula C₂₈H₂₇ClFN₇O₃ and a molecular weight of 564.02 g/mol. Its IUPAC name is 5-[6-(5-chloro-3-pyridinyl)-8-[(2-fluorophenyl)-methoxymethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 5-[6-(5-chloro-3-pyridinyl)-8-[(2-fluorophenyl)-methoxymethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
• PubChem CID: 90319460
• Molecular Formula: C₂₈H₂₇ClFN₇O₃
• Molecular Weight: 564.02 g/mol
• Exact Mass: 563.18
• IUPAC Name: 5-[6-(5-chloro-3-pyridinyl)-8-[(2-fluorophenyl)-methoxymethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
• SMILES: COC(c1ccccc1F)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
• InChI: InChI=1S/C28H27ClFN7O3/c1-15-7-9-16(10-8-15)14-37-22-21(17-11-18(29)13-31-12-17)32-25(27-35-36-28(38)40-27)33-24(22)34-26(37)23(39-2)19-5-3-4-6-20(19)30/h3-6,11-13,15-16,23H,7-10,14H2,1-2H3,(H,36,38)
• InChIKey: COPFSXDRPSYFBN-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.02
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[6-(5-chloro-3-pyridinyl)-8-[(2-fluorophenyl)-methoxymethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?

The IUPAC name of 5-[6-(5-chloro-3-pyridinyl)-8-[(2-fluorophenyl)-methoxymethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90319460) is 5-[6-(5-chloro-3-pyridinyl)-8-[(2-fluorophenyl)-methoxymethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 5-[6-(5-chloro-3-pyridinyl)-8-[(2-fluorophenyl)-methoxymethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?

The canonical SMILES for 5-[6-(5-chloro-3-pyridinyl)-8-[(2-fluorophenyl)-methoxymethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is COC(c1ccccc1F)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.

What is the InChIKey of 5-[6-(5-chloro-3-pyridinyl)-8-[(2-fluorophenyl)-methoxymethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?

The InChIKey is COPFSXDRPSYFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN7O3/c1-15-7-9-16(10-8-15)14-37-22-21(17-11-18(29)13-31-12-17)32-25(27-35-36-28(38)40-27)33-24(22)34-26(37)23(39-2)19-5-3-4-6-20(19)30/h3-6,11-13,15-16,23H,7-10,14H2,1-2H3,(H,36,38).

What are the key properties of 5-[6-(5-chloro-3-pyridinyl)-8-[(2-fluorophenyl)-methoxymethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?

5-[6-(5-chloro-3-pyridinyl)-8-[(2-fluorophenyl)-methoxymethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 564.02 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(5-chloro-3-pyridinyl)-8-[(2-fluorophenyl)-methoxymethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90319460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90319460 — identifiers, structure, computed properties (public domain)

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