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

C30H27FN6O4 — CID 10482774

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

N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 10482774) has the molecular formula C30H27FN6O4 and a molecular weight of 554.58 g/mol. Its IUPAC name is N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
• PubChem CID: 10482774
• Molecular Formula: C30H27FN6O4
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.21
• IUPAC Name: N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
• SMILES: CN(C(=O)c1ccc(=O)[nH]c1)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
• InChI: InChI=1S/C30H27FN6O4/c1-35(28(39)20-10-13-25(38)32-15-20)22-11-8-18(9-12-22)14-24-33-26-27(34-24)36(16-19-6-7-19)30(41)37(29(26)40)17-21-4-2-3-5-23(21)31/h2-5,8-13,15,19H,6-7,14,16-17H2,1H3,(H,32,38)(H,33,34)
• InChIKey: YCWWAXYCUQWTMC-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 125.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methyl-6-oxo-1H-pyridine-3-carboxamide?

The IUPAC name of N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide (CID 10482774) is N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-methyl-6-oxo-1H-pyridine-3-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-methyl-6-oxo-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide is CN(C(=O)c1ccc(=O)[nH]c1)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-methyl-6-oxo-1H-pyridine-3-carboxamide?

The InChIKey is YCWWAXYCUQWTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O4/c1-35(28(39)20-10-13-25(38)32-15-20)22-11-8-18(9-12-22)14-24-33-26-27(34-24)36(16-19-6-7-19)30(41)37(29(26)40)17-21-4-2-3-5-23(21)31/h2-5,8-13,15,19H,6-7,14,16-17H2,1H3,(H,32,38)(H,33,34).

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

N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 554.58 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-methyl-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 10482774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).