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

C28H34FN9O4 — CID 135407938

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

N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-ethylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide (PubChem CID 135407938) has the molecular formula C28H34FN9O4 and a molecular weight of 579.64 g/mol. Its IUPAC name is N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-ethylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-ethylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
• PubChem CID: 135407938
• Molecular Formula: C28H34FN9O4
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.27
• IUPAC Name: N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-ethylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
• SMILES: CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cc(N(CCN4CCOCC4)C(=O)c4ccc(F)nc4)n(CC)n3)nc21
• InChI: InChI=1S/C28H34FN9O4/c1-3-9-36-25-23(27(40)38(28(36)41)19-6-7-19)31-24(32-25)20-16-22(37(4-2)33-20)35(11-10-34-12-14-42-15-13-34)26(39)18-5-8-21(29)30-17-18/h5,8,16-17,19H,3-4,6-7,9-15H2,1-2H3,(H,31,32)
• InChIKey: MBDOPLPXEFWDSC-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 136.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-ethylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?

The IUPAC name of N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-ethylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide (CID 135407938) is N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-ethylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-ethylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-ethylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cc(N(CCN4CCOCC4)C(=O)c4ccc(F)nc4)n(CC)n3)nc21.

What is the InChIKey of N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-ethylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?

The InChIKey is MBDOPLPXEFWDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN9O4/c1-3-9-36-25-23(27(40)38(28(36)41)19-6-7-19)31-24(32-25)20-16-22(37(4-2)33-20)35(11-10-34-12-14-42-15-13-34)26(39)18-5-8-21(29)30-17-18/h5,8,16-17,19H,3-4,6-7,9-15H2,1-2H3,(H,31,32).

What are the key properties of N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-ethylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?

N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-ethylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide has a molecular weight of 579.64 g/mol, XLogP of 2.03, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-ethylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 135407938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).