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

C28H38N10O3 — CID 58613274

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

ethyl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 58613274) has the molecular formula C28H38N10O3 and a molecular weight of 562.68 g/mol. Its IUPAC name is ethyl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 58613274
• Molecular Formula: C28H38N10O3
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.31
• IUPAC Name: ethyl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-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
• InChI: InChI=1S/C28H38N10O3/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/h6-11,16,19-20H,5,12-15,17-18H2,1-4H3,(H3,29,31,32,33)/t19-,20+
• InChIKey: NBZMFUYTOVYXGL-BGYRXZFFSA-N
• XLogP: 2.71
• TPSA: 137.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (CID 58613274) is ethyl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-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.

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

The InChIKey is NBZMFUYTOVYXGL-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H38N10O3/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/h6-11,16,19-20H,5,12-15,17-18H2,1-4H3,(H3,29,31,32,33)/t19-,20+.

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

ethyl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 562.68 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58613274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).