ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;ethyl 4-[[1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]benzoate

C40H43ClN12O5 — CID 161019563

About ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;ethyl 4-[[1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]benzoate

ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;ethyl 4-[[1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]benzoate (PubChem CID 161019563) has the molecular formula C40H43ClN12O5 and a molecular weight of 807.32 g/mol. Its IUPAC name is ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;ethyl 4-[[1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;ethyl 4-[[1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]benzoate
• PubChem CID: 161019563
• Molecular Formula: C40H43ClN12O5
• Molecular Weight: 807.32 g/mol
• Exact Mass: 806.32
• IUPAC Name: ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;ethyl 4-[[1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(Nc2ncn(-c3ccnc(Cl)c3)n2)cc1.CCOC(=O)c1ccc(Nc2ncn(-c3ccnc(N4C[C@@H](C)N(C(C)=O)[C@@H](C)C4)c3)n2)cc1
• InChI: InChI=1S/C24H29N7O3.C16H14ClN5O2/c1-5-34-23(33)19-6-8-20(9-7-19)27-24-26-15-30(28-24)21-10-11-25-22(12-21)29-13-16(2)31(18(4)32)17(3)14-29;1-2-24-15(23)11-3-5-12(6-4-11)20-16-19-10-22(21-16)13-7-8-18-14(17)9-13/h6-12,15-17H,5,13-14H2,1-4H3,(H,27,28);3-10H,2H2,1H3,(H,20,21)/t16-,17+
• InChIKey: TYELOWMHPMHMFE-OKZTUQRJSA-N
• XLogP: 6.26
• TPSA: 187.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.32
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;ethyl 4-[[1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]benzoate?

The IUPAC name of ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;ethyl 4-[[1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]benzoate (CID 161019563) is ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;ethyl 4-[[1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;ethyl 4-[[1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]benzoate?

The canonical SMILES for ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;ethyl 4-[[1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncn(-c3ccnc(Cl)c3)n2)cc1.CCOC(=O)c1ccc(Nc2ncn(-c3ccnc(N4C[C@@H](C)N(C(C)=O)[C@@H](C)C4)c3)n2)cc1.

What is the InChIKey of ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;ethyl 4-[[1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]benzoate?

The InChIKey is TYELOWMHPMHMFE-OKZTUQRJSA-N. The full InChI is InChI=1S/C24H29N7O3.C16H14ClN5O2/c1-5-34-23(33)19-6-8-20(9-7-19)27-24-26-15-30(28-24)21-10-11-25-22(12-21)29-13-16(2)31(18(4)32)17(3)14-29;1-2-24-15(23)11-3-5-12(6-4-11)20-16-19-10-22(21-16)13-7-8-18-14(17)9-13/h6-12,15-17H,5,13-14H2,1-4H3,(H,27,28);3-10H,2H2,1H3,(H,20,21)/t16-,17+;.

What are the key properties of ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;ethyl 4-[[1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]benzoate?

ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;ethyl 4-[[1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]benzoate has a molecular weight of 807.32 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;ethyl 4-[[1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]benzoate is sourced from PubChem (CID 161019563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).