N-[5-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide

C26H24F3N7O4 — CID 24781270

About N-[5-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide

N-[5-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 24781270) has the molecular formula C26H24F3N7O4 and a molecular weight of 555.52 g/mol. Its IUPAC name is N-[5-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 24781270
• Molecular Formula: C26H24F3N7O4
• Molecular Weight: 555.52 g/mol
• Exact Mass: 555.18
• IUPAC Name: N-[5-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: C=CCn1c(=O)c2[nH]c(-c3ccc(N(CCOC)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc2n(CC=C)c1=O
• InChI: InChI=1S/C26H24F3N7O4/c1-4-10-35-22-20(24(38)36(11-5-2)25(35)39)32-21(33-22)16-7-9-19(31-14-16)34(12-13-40-3)23(37)17-6-8-18(30-15-17)26(27,28)29/h4-9,14-15H,1-2,10-13H2,3H3,(H,32,33)
• InChIKey: IBGRUPPGZAUMSJ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 128.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.52
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[5-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 24781270) is N-[5-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[5-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide is C=CCn1c(=O)c2[nH]c(-c3ccc(N(CCOC)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc2n(CC=C)c1=O.

What is the InChIKey of N-[5-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is IBGRUPPGZAUMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O4/c1-4-10-35-22-20(24(38)36(11-5-2)25(35)39)32-21(33-22)16-7-9-19(31-14-16)34(12-13-40-3)23(37)17-6-8-18(30-15-17)26(27,28)29/h4-9,14-15H,1-2,10-13H2,3H3,(H,32,33).

What are the key properties of N-[5-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?

N-[5-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 555.52 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 24781270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).