dibutyl 5-[[4-(5-amino-4-methyl-3-phenylpyrazol-1-yl)-6-[3,5-bis(butoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate

C45H54N8O8 — CID 71210143

IUPACdibutyl 5-[[4-(5-amino-4-methyl-3-phenylpyrazol-1-yl)-6-[3,5-bis(butoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate
SMILESCCCCOC(=O)c1cc(Nc2nc(Nc3cc(C(=O)OCCCC)cc(C(=O)OCCCC)c3)nc(-n3nc(-c4ccccc4)c(C)c3N)n2)cc(C(=O)OCCCC)c1
InChIInChI=1S/C45H54N8O8/c1-6-10-19-58-39(54)31-23-32(40(55)59-20-11-7-2)26-35(25-31)47-43-49-44(51-45(50-43)53-38(46)29(5)37(52-53)30-17-15-14-16-18-30)48-36-27-33(41(56)60-21-12-8-3)24-34(28-36)42(57)61-22-13-9-4/h14-18,23-28H,6-13,19-22,46H2,1-5H3,(H2,47,48,49,50,51)
InChIKeySAQBGYDQUBTHGC-UHFFFAOYSA-N
MW834.97 g/mol
LogP8.93
Rot. Bonds22

About dibutyl 5-[[4-(5-amino-4-methyl-3-phenylpyrazol-1-yl)-6-[3,5-bis(butoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate

dibutyl 5-[[4-(5-amino-4-methyl-3-phenylpyrazol-1-yl)-6-[3,5-bis(butoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 71210143) has the molecular formula C45H54N8O8 and a molecular weight of 834.97 g/mol. Its IUPAC name is dibutyl 5-[[4-(5-amino-4-methyl-3-phenylpyrazol-1-yl)-6-[3,5-bis(butoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedibutyl 5-[[4-(5-amino-4-methyl-3-phenylpyrazol-1-yl)-6-[3,5-bis(butoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate
PubChem CID71210143
Molecular FormulaC45H54N8O8
Molecular Weight834.97 g/mol
Exact Mass834.41
IUPAC Namedibutyl 5-[[4-(5-amino-4-methyl-3-phenylpyrazol-1-yl)-6-[3,5-bis(butoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate
SMILESCCCCOC(=O)c1cc(Nc2nc(Nc3cc(C(=O)OCCCC)cc(C(=O)OCCCC)c3)nc(-n3nc(-c4ccccc4)c(C)c3N)n2)cc(C(=O)OCCCC)c1
InChIInChI=1S/C45H54N8O8/c1-6-10-19-58-39(54)31-23-32(40(55)59-20-11-7-2)26-35(25-31)47-43-49-44(51-45(50-43)53-38(46)29(5)37(52-53)30-17-15-14-16-18-30)48-36-27-33(41(56)60-21-12-8-3)24-34(28-36)42(57)61-22-13-9-4/h14-18,23-28H,6-13,19-22,46H2,1-5H3,(H2,47,48,49,50,51)
InChIKeySAQBGYDQUBTHGC-UHFFFAOYSA-N
XLogP8.93
TPSA211.77 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.97
LogP ≤ 58.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dibutyl 5-[[4-(5-amino-4-methyl-3-phenylpyrazol-1-yl)-6-[3,5-bis(butoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dibutyl 5-[[4-(5-amino-4-methyl-3-phenylpyrazol-1-yl)-6-[3,5-bis(butoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dibutyl 5-[[4-(5-amino-4-methyl-3-phenylpyrazol-1-yl)-6-[3,5-bis(butoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate (CID 71210143) is dibutyl 5-[[4-(5-amino-4-methyl-3-phenylpyrazol-1-yl)-6-[3,5-bis(butoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dibutyl 5-[[4-(5-amino-4-methyl-3-phenylpyrazol-1-yl)-6-[3,5-bis(butoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dibutyl 5-[[4-(5-amino-4-methyl-3-phenylpyrazol-1-yl)-6-[3,5-bis(butoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate is CCCCOC(=O)c1cc(Nc2nc(Nc3cc(C(=O)OCCCC)cc(C(=O)OCCCC)c3)nc(-n3nc(-c4ccccc4)c(C)c3N)n2)cc(C(=O)OCCCC)c1.
What is the InChIKey of dibutyl 5-[[4-(5-amino-4-methyl-3-phenylpyrazol-1-yl)-6-[3,5-bis(butoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is SAQBGYDQUBTHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N8O8/c1-6-10-19-58-39(54)31-23-32(40(55)59-20-11-7-2)26-35(25-31)47-43-49-44(51-45(50-43)53-38(46)29(5)37(52-53)30-17-15-14-16-18-30)48-36-27-33(41(56)60-21-12-8-3)24-34(28-36)42(57)61-22-13-9-4/h14-18,23-28H,6-13,19-22,46H2,1-5H3,(H2,47,48,49,50,51).
What are the key properties of dibutyl 5-[[4-(5-amino-4-methyl-3-phenylpyrazol-1-yl)-6-[3,5-bis(butoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate?
dibutyl 5-[[4-(5-amino-4-methyl-3-phenylpyrazol-1-yl)-6-[3,5-bis(butoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 834.97 g/mol, XLogP of 8.93, 22 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 5-[[4-(5-amino-4-methyl-3-phenylpyrazol-1-yl)-6-[3,5-bis(butoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 71210143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).