N-[5-[4-[(1-amino-3-morpholin-4-ylpropyl)carbamoyl]triazol-1-yl]-2-(4-methylpiperazin-1-yl)phenyl]-4-methylpyridine-3-carboxamide

C28H38N10O3 — CID 169188965

About N-[5-[4-[(1-amino-3-morpholin-4-ylpropyl)carbamoyl]triazol-1-yl]-2-(4-methylpiperazin-1-yl)phenyl]-4-methylpyridine-3-carboxamide

N-[5-[4-[(1-amino-3-morpholin-4-ylpropyl)carbamoyl]triazol-1-yl]-2-(4-methylpiperazin-1-yl)phenyl]-4-methylpyridine-3-carboxamide (PubChem CID 169188965) has the molecular formula C28H38N10O3 and a molecular weight of 562.68 g/mol. Its IUPAC name is N-[5-[4-[(1-amino-3-morpholin-4-ylpropyl)carbamoyl]triazol-1-yl]-2-(4-methylpiperazin-1-yl)phenyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[4-[(1-amino-3-morpholin-4-ylpropyl)carbamoyl]triazol-1-yl]-2-(4-methylpiperazin-1-yl)phenyl]-4-methylpyridine-3-carboxamide
• PubChem CID: 169188965
• Molecular Formula: C28H38N10O3
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.31
• IUPAC Name: N-[5-[4-[(1-amino-3-morpholin-4-ylpropyl)carbamoyl]triazol-1-yl]-2-(4-methylpiperazin-1-yl)phenyl]-4-methylpyridine-3-carboxamide
• SMILES: Cc1ccncc1C(=O)Nc1cc(-n2cc(C(=O)NC(N)CCN3CCOCC3)nn2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C28H38N10O3/c1-20-5-7-30-18-22(20)27(39)31-23-17-21(3-4-25(23)37-11-9-35(2)10-12-37)38-19-24(33-34-38)28(40)32-26(29)6-8-36-13-15-41-16-14-36/h3-5,7,17-19,26H,6,8-16,29H2,1-2H3,(H,31,39)(H,32,40)
• InChIKey: ONKRQINGXZSVRA-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 146.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(1-amino-3-morpholin-4-ylpropyl)carbamoyl]triazol-1-yl]-2-(4-methylpiperazin-1-yl)phenyl]-4-methylpyridine-3-carboxamide?

The IUPAC name of N-[5-[4-[(1-amino-3-morpholin-4-ylpropyl)carbamoyl]triazol-1-yl]-2-(4-methylpiperazin-1-yl)phenyl]-4-methylpyridine-3-carboxamide (CID 169188965) is N-[5-[4-[(1-amino-3-morpholin-4-ylpropyl)carbamoyl]triazol-1-yl]-2-(4-methylpiperazin-1-yl)phenyl]-4-methylpyridine-3-carboxamide.

What is the SMILES notation for N-[5-[4-[(1-amino-3-morpholin-4-ylpropyl)carbamoyl]triazol-1-yl]-2-(4-methylpiperazin-1-yl)phenyl]-4-methylpyridine-3-carboxamide?

The canonical SMILES for N-[5-[4-[(1-amino-3-morpholin-4-ylpropyl)carbamoyl]triazol-1-yl]-2-(4-methylpiperazin-1-yl)phenyl]-4-methylpyridine-3-carboxamide is Cc1ccncc1C(=O)Nc1cc(-n2cc(C(=O)NC(N)CCN3CCOCC3)nn2)ccc1N1CCN(C)CC1.

What is the InChIKey of N-[5-[4-[(1-amino-3-morpholin-4-ylpropyl)carbamoyl]triazol-1-yl]-2-(4-methylpiperazin-1-yl)phenyl]-4-methylpyridine-3-carboxamide?

The InChIKey is ONKRQINGXZSVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N10O3/c1-20-5-7-30-18-22(20)27(39)31-23-17-21(3-4-25(23)37-11-9-35(2)10-12-37)38-19-24(33-34-38)28(40)32-26(29)6-8-36-13-15-41-16-14-36/h3-5,7,17-19,26H,6,8-16,29H2,1-2H3,(H,31,39)(H,32,40).

What are the key properties of N-[5-[4-[(1-amino-3-morpholin-4-ylpropyl)carbamoyl]triazol-1-yl]-2-(4-methylpiperazin-1-yl)phenyl]-4-methylpyridine-3-carboxamide?

N-[5-[4-[(1-amino-3-morpholin-4-ylpropyl)carbamoyl]triazol-1-yl]-2-(4-methylpiperazin-1-yl)phenyl]-4-methylpyridine-3-carboxamide has a molecular weight of 562.68 g/mol, XLogP of 0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[(1-amino-3-morpholin-4-ylpropyl)carbamoyl]triazol-1-yl]-2-(4-methylpiperazin-1-yl)phenyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 169188965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).