4-[6-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide

C28H26FN9O — CID 25154363

About 4-[6-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide

4-[6-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 25154363) has the molecular formula C28H26FN9O and a molecular weight of 523.58 g/mol. Its IUPAC name is 4-[6-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
• PubChem CID: 25154363
• Molecular Formula: C28H26FN9O
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.22
• IUPAC Name: 4-[6-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
• SMILES: Cc1cccc(NC(=O)N2CCN(c3nc(Cn4cncn4)nc4ccc(-c5ccc(F)cc5)nc34)CC2)c1
• InChI: InChI=1S/C28H26FN9O/c1-19-3-2-4-22(15-19)32-28(39)37-13-11-36(12-14-37)27-26-24(33-25(35-27)16-38-18-30-17-31-38)10-9-23(34-26)20-5-7-21(29)8-6-20/h2-10,15,17-18H,11-14,16H2,1H3,(H,32,39)
• InChIKey: MNWSCZDZJPJRTH-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 104.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[6-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide (CID 25154363) is 4-[6-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[6-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[6-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(c3nc(Cn4cncn4)nc4ccc(-c5ccc(F)cc5)nc34)CC2)c1.

What is the InChIKey of 4-[6-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?

The InChIKey is MNWSCZDZJPJRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN9O/c1-19-3-2-4-22(15-19)32-28(39)37-13-11-36(12-14-37)27-26-24(33-25(35-27)16-38-18-30-17-31-38)10-9-23(34-26)20-5-7-21(29)8-6-20/h2-10,15,17-18H,11-14,16H2,1H3,(H,32,39).

What are the key properties of 4-[6-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?

4-[6-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 25154363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).