ethyl 4-[6-[5-amino-3-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate

C26H37N11O4S — CID 25242249

About ethyl 4-[6-[5-amino-3-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate

ethyl 4-[6-[5-amino-3-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate (PubChem CID 25242249) has the molecular formula C26H37N11O4S and a molecular weight of 599.72 g/mol. Its IUPAC name is ethyl 4-[6-[5-amino-3-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-[5-amino-3-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
• PubChem CID: 25242249
• Molecular Formula: C26H37N11O4S
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.28
• IUPAC Name: ethyl 4-[6-[5-amino-3-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
• SMILES: CCOC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(N5CCN(S(=O)(=O)CC)CC5)cc4)nc3N)ncn2)CC1
• InChI: InChI=1S/C26H37N11O4S/c1-3-41-26(38)35-11-5-10-34(12-13-35)22-18-23(29-19-28-22)37-24(27)31-25(32-37)30-20-6-8-21(9-7-20)33-14-16-36(17-15-33)42(39,40)4-2/h6-9,18-19H,3-5,10-17H2,1-2H3,(H3,27,30,31,32)
• InChIKey: UMHYYEZIKXJVNG-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 167.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[6-[5-amino-3-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?

The IUPAC name of ethyl 4-[6-[5-amino-3-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate (CID 25242249) is ethyl 4-[6-[5-amino-3-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for ethyl 4-[6-[5-amino-3-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for ethyl 4-[6-[5-amino-3-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(N5CCN(S(=O)(=O)CC)CC5)cc4)nc3N)ncn2)CC1.

What is the InChIKey of ethyl 4-[6-[5-amino-3-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?

The InChIKey is UMHYYEZIKXJVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N11O4S/c1-3-41-26(38)35-11-5-10-34(12-13-35)22-18-23(29-19-28-22)37-24(27)31-25(32-37)30-20-6-8-21(9-7-20)33-14-16-36(17-15-33)42(39,40)4-2/h6-9,18-19H,3-5,10-17H2,1-2H3,(H3,27,30,31,32).

What are the key properties of ethyl 4-[6-[5-amino-3-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?

ethyl 4-[6-[5-amino-3-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 599.72 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[5-amino-3-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 25242249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).