N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide

C28H31FN8O4 — CID 24780961

About N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide (PubChem CID 24780961) has the molecular formula C28H31FN8O4 and a molecular weight of 562.61 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-morpholin-4-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-morpholin-4-ylethyl)pyridine-3-carboxamide
• PubChem CID: 24780961
• Molecular Formula: C28H31FN8O4
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.25
• IUPAC Name: N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
• SMILES: CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCN4CCOCC4)C(=O)c4ccc(F)nc4)nc3)nc21
• InChI: InChI=1S/C28H31FN8O4/c1-2-9-36-25-23(27(39)37(28(36)40)20-5-6-20)32-24(33-25)18-4-8-22(31-16-18)35(11-10-34-12-14-41-15-13-34)26(38)19-3-7-21(29)30-17-19/h3-4,7-8,16-17,20H,2,5-6,9-15H2,1H3,(H,32,33)
• InChIKey: KDGNMPXFLDOSCJ-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 131.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-morpholin-4-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-morpholin-4-ylethyl)pyridine-3-carboxamide (CID 24780961) is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-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-morpholin-4-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-morpholin-4-ylethyl)pyridine-3-carboxamide is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCN4CCOCC4)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-morpholin-4-ylethyl)pyridine-3-carboxamide?

The InChIKey is KDGNMPXFLDOSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O4/c1-2-9-36-25-23(27(39)37(28(36)40)20-5-6-20)32-24(33-25)18-4-8-22(31-16-18)35(11-10-34-12-14-41-15-13-34)26(38)19-3-7-21(29)30-17-19/h3-4,7-8,16-17,20H,2,5-6,9-15H2,1H3,(H,32,33).

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-morpholin-4-ylethyl)pyridine-3-carboxamide?

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide has a molecular weight of 562.61 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-morpholin-4-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 24780961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).