N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-propan-2-yl-2-pyridin-3-ylacetamide

C33H33FN6O3 — CID 58739254

About N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-propan-2-yl-2-pyridin-3-ylacetamide

N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-propan-2-yl-2-pyridin-3-ylacetamide (PubChem CID 58739254) has the molecular formula C33H33FN6O3 and a molecular weight of 580.66 g/mol. Its IUPAC name is N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-propan-2-yl-2-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-propan-2-yl-2-pyridin-3-ylacetamide
• PubChem CID: 58739254
• Molecular Formula: C33H33FN6O3
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.26
• IUPAC Name: N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-propan-2-yl-2-pyridin-3-ylacetamide
• SMILES: CC(C)N(C(=O)Cc1cccnc1)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
• InChI: InChI=1S/C33H33FN6O3/c1-21(2)40(29(41)17-24-6-5-15-35-18-24)26-13-11-22(12-14-26)16-28-36-30-31(37-28)38(19-23-9-10-23)33(43)39(32(30)42)20-25-7-3-4-8-27(25)34/h3-8,11-15,18,21,23H,9-10,16-17,19-20H2,1-2H3,(H,36,37)
• InChIKey: YHRGJNSYQCVHSY-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 105.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
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-propan-2-yl-2-pyridin-3-ylacetamide?

The IUPAC name of N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-propan-2-yl-2-pyridin-3-ylacetamide (CID 58739254) is N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-propan-2-yl-2-pyridin-3-ylacetamide.

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

The canonical SMILES for N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-propan-2-yl-2-pyridin-3-ylacetamide is CC(C)N(C(=O)Cc1cccnc1)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-propan-2-yl-2-pyridin-3-ylacetamide?

The InChIKey is YHRGJNSYQCVHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O3/c1-21(2)40(29(41)17-24-6-5-15-35-18-24)26-13-11-22(12-14-26)16-28-36-30-31(37-28)38(19-23-9-10-23)33(43)39(32(30)42)20-25-7-3-4-8-27(25)34/h3-8,11-15,18,21,23H,9-10,16-17,19-20H2,1-2H3,(H,36,37).

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

N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-propan-2-yl-2-pyridin-3-ylacetamide has a molecular weight of 580.66 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 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-propan-2-yl-2-pyridin-3-ylacetamide is sourced from PubChem (CID 58739254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).