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

C29H33FN8O3 — CID 24780962

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

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (PubChem CID 24780962) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
• PubChem CID: 24780962
• Molecular Formula: C29H33FN8O3
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.27
• IUPAC Name: N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
• SMILES: CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCN4CCCCC4)C(=O)c4ccc(F)nc4)nc3)nc21
• InChI: InChI=1S/C29H33FN8O3/c1-2-12-37-26-24(28(40)38(29(37)41)21-8-9-21)33-25(34-26)19-7-11-23(32-17-19)36(16-15-35-13-4-3-5-14-35)27(39)20-6-10-22(30)31-18-20/h6-7,10-11,17-18,21H,2-5,8-9,12-16H2,1H3,(H,33,34)
• InChIKey: NGBODMODYKSGJK-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 122.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (CID 24780962) is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCN4CCCCC4)C(=O)c4ccc(F)nc4)nc3)nc21.

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

The InChIKey is NGBODMODYKSGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-2-12-37-26-24(28(40)38(29(37)41)21-8-9-21)33-25(34-26)19-7-11-23(32-17-19)36(16-15-35-13-4-3-5-14-35)27(39)20-6-10-22(30)31-18-20/h6-7,10-11,17-18,21H,2-5,8-9,12-16H2,1H3,(H,33,34).

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

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide has a molecular weight of 560.63 g/mol, XLogP of 3.36, 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]-6-fluoro-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 24780962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).