N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethyl)pyridine-3-carboxamide

C29H31F3N8O3 — CID 24780963

About N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethyl)pyridine-3-carboxamide

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 24780963) has the molecular formula C29H31F3N8O3 and a molecular weight of 596.61 g/mol. Its IUPAC name is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 24780963
• Molecular Formula: C29H31F3N8O3
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.25
• IUPAC Name: N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCN4CCCC4)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc21
• InChI: InChI=1S/C29H31F3N8O3/c1-2-11-39-25-23(27(42)40(28(39)43)20-7-8-20)35-24(36-25)18-6-10-22(34-16-18)38(15-14-37-12-3-4-13-37)26(41)19-5-9-21(33-17-19)29(30,31)32/h5-6,9-10,16-17,20H,2-4,7-8,11-15H2,1H3,(H,35,36)
• InChIKey: LMBZNEFPONTPFY-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 122.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 24780963) is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethyl)pyridine-3-carboxamide is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCN4CCCC4)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc21.

What is the InChIKey of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is LMBZNEFPONTPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O3/c1-2-11-39-25-23(27(42)40(28(39)43)20-7-8-20)35-24(36-25)18-6-10-22(34-16-18)38(15-14-37-12-3-4-13-37)26(41)19-5-9-21(33-17-19)29(30,31)32/h5-6,9-10,16-17,20H,2-4,7-8,11-15H2,1H3,(H,35,36).

What are the key properties of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 596.61 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 24780963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).