7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)-6-phenylpyrido[2,3-d]pyrimidine

C37H38N10O — CID 44560724

About 7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)-6-phenylpyrido[2,3-d]pyrimidine

7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)-6-phenylpyrido[2,3-d]pyrimidine (PubChem CID 44560724) has the molecular formula C37H38N10O and a molecular weight of 638.78 g/mol. Its IUPAC name is 7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)-6-phenylpyrido[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)-6-phenylpyrido[2,3-d]pyrimidine
• PubChem CID: 44560724
• Molecular Formula: C37H38N10O
• Molecular Weight: 638.78 g/mol
• Exact Mass: 638.32
• IUPAC Name: 7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)-6-phenylpyrido[2,3-d]pyrimidine
• SMILES: CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C6=NC(=C7C=CN(O)C=C7)N=N6)CC5)cc4)nc3n2)CC1
• InChI: InChI=1S/C37H38N10O/c1-44-19-21-46(22-20-44)37-38-24-31-23-32(27-5-3-2-4-6-27)33(39-34(31)41-37)28-9-7-26(8-10-28)25-45-15-11-29(12-16-45)35-40-36(43-42-35)30-13-17-47(48)18-14-30/h2-10,13-14,17-18,23-24,29,48H,11-12,15-16,19-22,25H2,1H3
• InChIKey: MZSJXPAFEPEHCO-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 108.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.78
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)-6-phenylpyrido[2,3-d]pyrimidine?

The IUPAC name of 7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)-6-phenylpyrido[2,3-d]pyrimidine (CID 44560724) is 7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)-6-phenylpyrido[2,3-d]pyrimidine.

What is the SMILES notation for 7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)-6-phenylpyrido[2,3-d]pyrimidine?

The canonical SMILES for 7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)-6-phenylpyrido[2,3-d]pyrimidine is CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C6=NC(=C7C=CN(O)C=C7)N=N6)CC5)cc4)nc3n2)CC1.

What is the InChIKey of 7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)-6-phenylpyrido[2,3-d]pyrimidine?

The InChIKey is MZSJXPAFEPEHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N10O/c1-44-19-21-46(22-20-44)37-38-24-31-23-32(27-5-3-2-4-6-27)33(39-34(31)41-37)28-9-7-26(8-10-28)25-45-15-11-29(12-16-45)35-40-36(43-42-35)30-13-17-47(48)18-14-30/h2-10,13-14,17-18,23-24,29,48H,11-12,15-16,19-22,25H2,1H3.

What are the key properties of 7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)-6-phenylpyrido[2,3-d]pyrimidine?

7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)-6-phenylpyrido[2,3-d]pyrimidine has a molecular weight of 638.78 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)-6-phenylpyrido[2,3-d]pyrimidine is sourced from PubChem (CID 44560724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).