dimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate

C31H40N6O4 — CID 18336438

IUPACdimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ccc(C)c(NC(C)(C)C(C)(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)cc(C(=O)OC)c1
InChIInChI=1S/C31H40N6O4/c1-18-11-12-21(32-22-14-19(26(38)40-9)13-20(15-22)27(39)41-10)16-23(18)33-31(7,8)30(5,6)28-35-34-25-17-24(29(2,3)4)36-37(25)28/h11-17,32-33,36H,1-10H3
InChIKeyAZRNKPQTZHUNSW-UHFFFAOYSA-N
MW560.70 g/mol
LogP6.15
Rot. Bonds8

About dimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate

dimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate (PubChem CID 18336438) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is dimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate
PubChem CID18336438
Molecular FormulaC31H40N6O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC Namedimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ccc(C)c(NC(C)(C)C(C)(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)cc(C(=O)OC)c1
InChIInChI=1S/C31H40N6O4/c1-18-11-12-21(32-22-14-19(26(38)40-9)13-20(15-22)27(39)41-10)16-23(18)33-31(7,8)30(5,6)28-35-34-25-17-24(29(2,3)4)36-37(25)28/h11-17,32-33,36H,1-10H3
InChIKeyAZRNKPQTZHUNSW-UHFFFAOYSA-N
XLogP6.15
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze dimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

[3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone
CID 18336389
dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate
CID 18731301
dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate
CID 155291762
methyl 3-(4-aminoanilino)-4-methylbenzoate
CID 4764130
dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate
CID 155291103
methyl 3-[(2,8-dimethylquinolin-4-yl)amino]benzoate;hydrochloride
CID 2790120
dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate
CID 155291494
methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
CID 22287213
methyl 4-(3,4-dimethylanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2790970
methyl 4-(3,4-dimethylanilino)-6-methylquinoline-2-carboxylate
CID 53113261
dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
CID 58723142
methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877772

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate (CID 18336438) is dimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ccc(C)c(NC(C)(C)C(C)(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate?
The InChIKey is AZRNKPQTZHUNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-18-11-12-21(32-22-14-19(26(38)40-9)13-20(15-22)27(39)41-10)16-23(18)33-31(7,8)30(5,6)28-35-34-25-17-24(29(2,3)4)36-37(25)28/h11-17,32-33,36H,1-10H3.
What are the key properties of dimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate?
dimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate has a molecular weight of 560.70 g/mol, XLogP of 6.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 18336438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).