N-[(3-ethyl-4-pyridinyl)methyl]-3-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide

C32H43N11O — CID 167304578

About N-[(3-ethyl-4-pyridinyl)methyl]-3-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide

N-[(3-ethyl-4-pyridinyl)methyl]-3-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide (PubChem CID 167304578) has the molecular formula C32H43N11O and a molecular weight of 597.77 g/mol. Its IUPAC name is N-[(3-ethyl-4-pyridinyl)methyl]-3-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide.

Molecular Properties

• Compound Name: N-[(3-ethyl-4-pyridinyl)methyl]-3-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
• PubChem CID: 167304578
• Molecular Formula: C32H43N11O
• Molecular Weight: 597.77 g/mol
• Exact Mass: 597.37
• IUPAC Name: N-[(3-ethyl-4-pyridinyl)methyl]-3-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
• SMILES: CCc1cnccc1CNC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2CCNCCCN2CCN(C)CC2)c1
• InChI: InChI=1S/C32H43N11O/c1-3-25-21-34-11-8-27(25)22-37-32(44)26-6-4-7-28(20-26)36-23-30-39-40-31(29-9-12-35-24-38-29)43(30)15-13-33-10-5-14-42-18-16-41(2)17-19-42/h4,6-9,11-12,20-21,24,33,36H,3,5,10,13-19,22-23H2,1-2H3,(H,37,44)
• InChIKey: FHIOZFRYLOHBQU-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 129.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.77
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-4-pyridinyl)methyl]-3-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide?

The IUPAC name of N-[(3-ethyl-4-pyridinyl)methyl]-3-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide (CID 167304578) is N-[(3-ethyl-4-pyridinyl)methyl]-3-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide.

What is the SMILES notation for N-[(3-ethyl-4-pyridinyl)methyl]-3-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide?

The canonical SMILES for N-[(3-ethyl-4-pyridinyl)methyl]-3-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide is CCc1cnccc1CNC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2CCNCCCN2CCN(C)CC2)c1.

What is the InChIKey of N-[(3-ethyl-4-pyridinyl)methyl]-3-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide?

The InChIKey is FHIOZFRYLOHBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N11O/c1-3-25-21-34-11-8-27(25)22-37-32(44)26-6-4-7-28(20-26)36-23-30-39-40-31(29-9-12-35-24-38-29)43(30)15-13-33-10-5-14-42-18-16-41(2)17-19-42/h4,6-9,11-12,20-21,24,33,36H,3,5,10,13-19,22-23H2,1-2H3,(H,37,44).

What are the key properties of N-[(3-ethyl-4-pyridinyl)methyl]-3-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide?

N-[(3-ethyl-4-pyridinyl)methyl]-3-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide has a molecular weight of 597.77 g/mol, XLogP of 2.46, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-ethyl-4-pyridinyl)methyl]-3-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide is sourced from PubChem (CID 167304578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).