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

C31H35FN10O4 — CID 135407940

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

N-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-pyridin-4-ylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide (PubChem CID 135407940) has the molecular formula C31H35FN10O4 and a molecular weight of 630.69 g/mol. Its IUPAC name is N-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-pyridin-4-ylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-pyridin-4-ylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
• PubChem CID: 135407940
• Molecular Formula: C31H35FN10O4
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.28
• IUPAC Name: N-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-pyridin-4-ylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
• SMILES: CCCn1c(=O)c2[nH]c(-c3cc(N(CCN4CCOCC4)C(=O)c4ccc(F)nc4)n(-c4ccncc4)n3)nc2n(CCC)c1=O
• InChI: InChI=1S/C31H35FN10O4/c1-3-11-40-28-26(30(44)41(12-4-2)31(40)45)35-27(36-28)23-19-25(42(37-23)22-7-9-33-10-8-22)39(14-13-38-15-17-46-18-16-38)29(43)21-5-6-24(32)34-20-21/h5-10,19-20H,3-4,11-18H2,1-2H3,(H,35,36)
• InChIKey: HQKJAHLGXRPMKM-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 149.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-pyridin-4-ylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide (CID 135407940) is N-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-pyridin-4-ylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-pyridin-4-ylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide is CCCn1c(=O)c2[nH]c(-c3cc(N(CCN4CCOCC4)C(=O)c4ccc(F)nc4)n(-c4ccncc4)n3)nc2n(CCC)c1=O.

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

The InChIKey is HQKJAHLGXRPMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN10O4/c1-3-11-40-28-26(30(44)41(12-4-2)31(40)45)35-27(36-28)23-19-25(42(37-23)22-7-9-33-10-8-22)39(14-13-38-15-17-46-18-16-38)29(43)21-5-6-24(32)34-20-21/h5-10,19-20H,3-4,11-18H2,1-2H3,(H,35,36).

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

N-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-pyridin-4-ylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide has a molecular weight of 630.69 g/mol, XLogP of 2.47, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-pyridin-4-ylpyrazol-5-yl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 135407940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).