5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C22H25FN6O3 — CID 59461285

About 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461285) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59461285
• Molecular Formula: C22H25FN6O3
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.20
• IUPAC Name: 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)NCC3(O)CCCCC3)n3ncnc3n2)ccc1F
• InChI: InChI=1S/C22H25FN6O3/c1-14-9-15(5-6-16(14)23)11-24-19(30)17-10-18(29-21(28-17)26-13-27-29)20(31)25-12-22(32)7-3-2-4-8-22/h5-6,9-10,13,32H,2-4,7-8,11-12H2,1H3,(H,24,30)(H,25,31)
• InChIKey: VBNCALGRIINLFC-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 121.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461285) is 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCC3(O)CCCCC3)n3ncnc3n2)ccc1F.

What is the InChIKey of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is VBNCALGRIINLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-14-9-15(5-6-16(14)23)11-24-19(30)17-10-18(29-21(28-17)26-13-27-29)20(31)25-12-22(32)7-3-2-4-8-22/h5-6,9-10,13,32H,2-4,7-8,11-12H2,1H3,(H,24,30)(H,25,31).

What are the key properties of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 440.48 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).