N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide

C29H27FN6O4 — CID 58739261

About N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide

N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 58739261) has the molecular formula C29H27FN6O4 and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide
• PubChem CID: 58739261
• Molecular Formula: C29H27FN6O4
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.21
• IUPAC Name: N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1oncc1C(=O)N(C)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
• InChI: InChI=1S/C29H27FN6O4/c1-17-22(14-31-40-17)27(37)34(2)21-11-9-18(10-12-21)13-24-32-25-26(33-24)35(15-19-7-8-19)29(39)36(28(25)38)16-20-5-3-4-6-23(20)30/h3-6,9-12,14,19H,7-8,13,15-16H2,1-2H3,(H,32,33)
• InChIKey: IJSCIXCFIZIIPA-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 119.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide (CID 58739261) is N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1oncc1C(=O)N(C)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1.

What is the InChIKey of N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide?

The InChIKey is IJSCIXCFIZIIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O4/c1-17-22(14-31-40-17)27(37)34(2)21-11-9-18(10-12-21)13-24-32-25-26(33-24)35(15-19-7-8-19)29(39)36(28(25)38)16-20-5-3-4-6-23(20)30/h3-6,9-12,14,19H,7-8,13,15-16H2,1-2H3,(H,32,33).

What are the key properties of N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide?

N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 542.57 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 58739261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).