N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide

C28H29N9O — CID 138692378

About N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide (PubChem CID 138692378) has the molecular formula C28H29N9O and a molecular weight of 507.60 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide
• PubChem CID: 138692378
• Molecular Formula: C28H29N9O
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.25
• IUPAC Name: N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide
• SMILES: Cc1cccc(-n2nc(CC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2-c2ccc3ncnn3c2)n1
• InChI: InChI=1S/C28H29N9O/c1-20-4-3-5-27(31-20)37-25(21-6-11-26-29-19-30-36(26)18-21)16-23(33-37)17-28(38)32-22-7-9-24(10-8-22)35-14-12-34(2)13-15-35/h3-11,16,18-19H,12-15,17H2,1-2H3,(H,32,38)
• InChIKey: HMWAJKMXVTWRAY-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 96.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide?

The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide (CID 138692378) is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide.

What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide?

The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide is Cc1cccc(-n2nc(CC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2-c2ccc3ncnn3c2)n1.

What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide?

The InChIKey is HMWAJKMXVTWRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O/c1-20-4-3-5-27(31-20)37-25(21-6-11-26-29-19-30-36(26)18-21)16-23(33-37)17-28(38)32-22-7-9-24(10-8-22)35-14-12-34(2)13-15-35/h3-11,16,18-19H,12-15,17H2,1-2H3,(H,32,38).

What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide?

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide has a molecular weight of 507.60 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 138692378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).