N-methyl-4-[4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]piperazine-1-carboxamide

C25H31N9O2 — CID 155435279

About N-methyl-4-[4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]piperazine-1-carboxamide

N-methyl-4-[4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]piperazine-1-carboxamide (PubChem CID 155435279) has the molecular formula C25H31N9O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-methyl-4-[4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-[4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]piperazine-1-carboxamide
• PubChem CID: 155435279
• Molecular Formula: C25H31N9O2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.26
• IUPAC Name: N-methyl-4-[4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]piperazine-1-carboxamide
• SMILES: CNC(=O)N1CCN(c2ccc(N3CCN(c4cccc(-c5nncn5C(C)C)n4)C3=O)cc2)CC1
• InChI: InChI=1S/C25H31N9O2/c1-18(2)34-17-27-29-23(34)21-5-4-6-22(28-21)33-16-15-32(25(33)36)20-9-7-19(8-10-20)30-11-13-31(14-12-30)24(35)26-3/h4-10,17-18H,11-16H2,1-3H3,(H,26,35)
• InChIKey: FEYZTUVEEGCGQT-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 102.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methyl-4-[4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]piperazine-1-carboxamide?

The IUPAC name of N-methyl-4-[4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]piperazine-1-carboxamide (CID 155435279) is N-methyl-4-[4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]piperazine-1-carboxamide.

What is the SMILES notation for N-methyl-4-[4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]piperazine-1-carboxamide?

The canonical SMILES for N-methyl-4-[4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]piperazine-1-carboxamide is CNC(=O)N1CCN(c2ccc(N3CCN(c4cccc(-c5nncn5C(C)C)n4)C3=O)cc2)CC1.

What is the InChIKey of N-methyl-4-[4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]piperazine-1-carboxamide?

The InChIKey is FEYZTUVEEGCGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O2/c1-18(2)34-17-27-29-23(34)21-5-4-6-22(28-21)33-16-15-32(25(33)36)20-9-7-19(8-10-20)30-11-13-31(14-12-30)24(35)26-3/h4-10,17-18H,11-16H2,1-3H3,(H,26,35).

What are the key properties of N-methyl-4-[4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]piperazine-1-carboxamide?

N-methyl-4-[4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]piperazine-1-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 155435279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).