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

C47H59ClN18O5 — CID 158784021

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

ethyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;methyl 4-[4-[[5-amino-1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 158784021) has the molecular formula C47H59ClN18O5 and a molecular weight of 991.56 g/mol. Its IUPAC name is ethyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;methyl 4-[4-[[5-amino-1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;methyl 4-[4-[[5-amino-1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 158784021
• Molecular Formula: C47H59ClN18O5
• Molecular Weight: 991.56 g/mol
• Exact Mass: 990.46
• IUPAC Name: ethyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;methyl 4-[4-[[5-amino-1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2ccc(Nc3nc(N)n(-c4ccnc(N5C[C@@H](C)N(C(C)=O)[C@@H](C)C5)c4)n3)cc2)CC1.COC(=O)N1CCN(c2ccc(Nc3nc(N)n(-c4ccnc(Cl)c4)n3)cc2)CC1
• InChI: InChI=1S/C28H38N10O3.C19H21ClN8O2/c1-5-41-28(40)35-14-12-34(13-15-35)23-8-6-22(7-9-23)31-27-32-26(29)38(33-27)24-10-11-30-25(16-24)36-17-19(2)37(21(4)39)20(3)18-36;1-30-19(29)27-10-8-26(9-11-27)14-4-2-13(3-5-14)23-18-24-17(21)28(25-18)15-6-7-22-16(20)12-15/h6-11,16,19-20H,5,12-15,17-18H2,1-4H3,(H3,29,31,32,33);2-7,12H,8-11H2,1H3,(H3,21,23,24,25)/t19-,20+
• InChIKey: IRLGUPVIJPJHQF-AMDBCLDASA-N
• XLogP: 5.24
• TPSA: 252.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.56
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;methyl 4-[4-[[5-amino-1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (CID 158784021) is ethyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;methyl 4-[4-[[5-amino-1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;methyl 4-[4-[[5-amino-1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(Nc3nc(N)n(-c4ccnc(N5C[C@@H](C)N(C(C)=O)[C@@H](C)C5)c4)n3)cc2)CC1.COC(=O)N1CCN(c2ccc(Nc3nc(N)n(-c4ccnc(Cl)c4)n3)cc2)CC1.

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

The InChIKey is IRLGUPVIJPJHQF-AMDBCLDASA-N. The full InChI is InChI=1S/C28H38N10O3.C19H21ClN8O2/c1-5-41-28(40)35-14-12-34(13-15-35)23-8-6-22(7-9-23)31-27-32-26(29)38(33-27)24-10-11-30-25(16-24)36-17-19(2)37(21(4)39)20(3)18-36;1-30-19(29)27-10-8-26(9-11-27)14-4-2-13(3-5-14)23-18-24-17(21)28(25-18)15-6-7-22-16(20)12-15/h6-11,16,19-20H,5,12-15,17-18H2,1-4H3,(H3,29,31,32,33);2-7,12H,8-11H2,1H3,(H3,21,23,24,25)/t19-,20+;.

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

ethyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;methyl 4-[4-[[5-amino-1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 991.56 g/mol, XLogP of 5.24, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;methyl 4-[4-[[5-amino-1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 158784021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).