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

C38H39N9 — CID 44561058

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

5-(4-methylpiperazin-1-yl)-3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-1,6-naphthyridine (PubChem CID 44561058) has the molecular formula C38H39N9 and a molecular weight of 621.79 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-1,6-naphthyridine.

Molecular Properties

• Compound Name: 5-(4-methylpiperazin-1-yl)-3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-1,6-naphthyridine
• PubChem CID: 44561058
• Molecular Formula: C38H39N9
• Molecular Weight: 621.79 g/mol
• Exact Mass: 621.33
• IUPAC Name: 5-(4-methylpiperazin-1-yl)-3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-1,6-naphthyridine
• SMILES: CN1CCN(c2nccc3nc(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)c(-c4ccccc4)cc23)CC1
• InChI: InChI=1S/C38H39N9/c1-45-21-23-47(24-22-45)38-32-25-31(28-7-3-2-4-8-28)35(41-33(32)14-18-40-38)29-12-10-27(11-13-29)26-46-19-15-30(16-20-46)36-42-37(44-43-36)34-9-5-6-17-39-34/h2-14,17-18,25,30H,15-16,19-24,26H2,1H3,(H,42,43,44)
• InChIKey: VFTXTBSPGBSZBO-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 89.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.79
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-(4-methylpiperazin-1-yl)-3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-1,6-naphthyridine (CID 44561058) is 5-(4-methylpiperazin-1-yl)-3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-1,6-naphthyridine.

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

The canonical SMILES for 5-(4-methylpiperazin-1-yl)-3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-1,6-naphthyridine is CN1CCN(c2nccc3nc(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)c(-c4ccccc4)cc23)CC1.

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

The InChIKey is VFTXTBSPGBSZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N9/c1-45-21-23-47(24-22-45)38-32-25-31(28-7-3-2-4-8-28)35(41-33(32)14-18-40-38)29-12-10-27(11-13-29)26-46-19-15-30(16-20-46)36-42-37(44-43-36)34-9-5-6-17-39-34/h2-14,17-18,25,30H,15-16,19-24,26H2,1H3,(H,42,43,44).

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

5-(4-methylpiperazin-1-yl)-3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-1,6-naphthyridine has a molecular weight of 621.79 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methylpiperazin-1-yl)-3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-1,6-naphthyridine is sourced from PubChem (CID 44561058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).