4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoic acid;1-[(2S,6R)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone

C43H51N15O4 — CID 159453559

About 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoic acid;1-[(2S,6R)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone

4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoic acid;1-[(2S,6R)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone (PubChem CID 159453559) has the molecular formula C43H51N15O4 and a molecular weight of 841.98 g/mol. Its IUPAC name is 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoic acid;1-[(2S,6R)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoic acid;1-[(2S,6R)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone
• PubChem CID: 159453559
• Molecular Formula: C43H51N15O4
• Molecular Weight: 841.98 g/mol
• Exact Mass: 841.42
• IUPAC Name: 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoic acid;1-[(2S,6R)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone
• SMILES: CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(C(=O)O)cc4)n3)ccn2)C[C@@H]1C.CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(N)cc4)n3)ccn2)C[C@@H]1C
• InChI: InChI=1S/C22H25N7O3.C21H26N8O/c1-14-11-27(12-15(2)29(14)16(3)30)20-10-19(8-9-23-20)28-13-24-22(26-28)25-18-6-4-17(5-7-18)21(31)32;1-14-11-27(12-15(2)29(14)16(3)30)20-10-19(8-9-23-20)28-13-24-21(26-28)25-18-6-4-17(22)5-7-18/h4-10,13-15H,11-12H2,1-3H3,(H,25,26)(H,31,32);4-10,13-15H,11-12,22H2,1-3H3,(H,25,26)/t2*14-,15+
• InChIKey: LTRJLWOBNLMZIY-ULTAQOGKSA-N
• XLogP: 4.98
• TPSA: 221.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.98
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoic acid;1-[(2S,6R)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone?

The IUPAC name of 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoic acid;1-[(2S,6R)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone (CID 159453559) is 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoic acid;1-[(2S,6R)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone.

What is the SMILES notation for 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoic acid;1-[(2S,6R)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone?

The canonical SMILES for 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoic acid;1-[(2S,6R)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone is CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(C(=O)O)cc4)n3)ccn2)C[C@@H]1C.CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(N)cc4)n3)ccn2)C[C@@H]1C.

What is the InChIKey of 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoic acid;1-[(2S,6R)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone?

The InChIKey is LTRJLWOBNLMZIY-ULTAQOGKSA-N. The full InChI is InChI=1S/C22H25N7O3.C21H26N8O/c1-14-11-27(12-15(2)29(14)16(3)30)20-10-19(8-9-23-20)28-13-24-22(26-28)25-18-6-4-17(5-7-18)21(31)32;1-14-11-27(12-15(2)29(14)16(3)30)20-10-19(8-9-23-20)28-13-24-21(26-28)25-18-6-4-17(22)5-7-18/h4-10,13-15H,11-12H2,1-3H3,(H,25,26)(H,31,32);4-10,13-15H,11-12,22H2,1-3H3,(H,25,26)/t2*14-,15+.

What are the key properties of 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoic acid;1-[(2S,6R)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone?

4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoic acid;1-[(2S,6R)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone has a molecular weight of 841.98 g/mol, XLogP of 4.98, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoic acid;1-[(2S,6R)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 159453559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).