2-(4-methylpiperazin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine

C37H38N10 — CID 11513279

About 2-(4-methylpiperazin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine

2-(4-methylpiperazin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine (PubChem CID 11513279) has the molecular formula C37H38N10 and a molecular weight of 622.78 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(4-methylpiperazin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine
• PubChem CID: 11513279
• Molecular Formula: C37H38N10
• Molecular Weight: 622.78 g/mol
• Exact Mass: 622.33
• IUPAC Name: 2-(4-methylpiperazin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine
• SMILES: CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1
• InChI: InChI=1S/C37H38N10/c1-45-19-21-47(22-20-45)37-39-24-30-23-31(27-7-3-2-4-8-27)33(40-34(30)42-37)28-12-10-26(11-13-28)25-46-17-14-29(15-18-46)35-41-36(44-43-35)32-9-5-6-16-38-32/h2-13,16,23-24,29H,14-15,17-22,25H2,1H3,(H,41,43,44)
• InChIKey: JXLMTKNUQUEKTP-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 102.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.78
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-(4-methylpiperazin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine (CID 11513279) is 2-(4-methylpiperazin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine.

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

The canonical SMILES for 2-(4-methylpiperazin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine is CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1.

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

The InChIKey is JXLMTKNUQUEKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N10/c1-45-19-21-47(22-20-45)37-39-24-30-23-31(27-7-3-2-4-8-27)33(40-34(30)42-37)28-12-10-26(11-13-28)25-46-17-14-29(15-18-46)35-41-36(44-43-35)32-9-5-6-16-38-32/h2-13,16,23-24,29H,14-15,17-22,25H2,1H3,(H,41,43,44).

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

2-(4-methylpiperazin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine has a molecular weight of 622.78 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylpiperazin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine is sourced from PubChem (CID 11513279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).