N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide

C23H14F4N8O — CID 137353527

About N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide

N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 137353527) has the molecular formula C23H14F4N8O and a molecular weight of 494.41 g/mol. Its IUPAC name is N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 137353527
• Molecular Formula: C23H14F4N8O
• Molecular Weight: 494.41 g/mol
• Exact Mass: 494.12
• IUPAC Name: N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: O=C(Nc1ccccc1F)c1ccc(Nc2ncccc2-c2ncnc3nc[nH]c23)c(C(F)(F)F)n1
• InChI: InChI=1S/C23H14F4N8O/c24-13-5-1-2-6-14(13)35-22(36)16-8-7-15(19(33-16)23(25,26)27)34-20-12(4-3-9-28-20)17-18-21(31-10-29-17)32-11-30-18/h1-11H,(H,28,34)(H,35,36)(H,29,30,31,32)
• InChIKey: SCCKUYRTNMEZON-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.41
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 137353527) is N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide is O=C(Nc1ccccc1F)c1ccc(Nc2ncccc2-c2ncnc3nc[nH]c23)c(C(F)(F)F)n1.

What is the InChIKey of N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is SCCKUYRTNMEZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N8O/c24-13-5-1-2-6-14(13)35-22(36)16-8-7-15(19(33-16)23(25,26)27)34-20-12(4-3-9-28-20)17-18-21(31-10-29-17)32-11-30-18/h1-11H,(H,28,34)(H,35,36)(H,29,30,31,32).

What are the key properties of N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 494.41 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 137353527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).