ethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C26H34N4O2 — CID 134280577

IUPACethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(C3CCC(C)(C)CC3)cc(N(C)c3c(C)cccc3C)n2n1
InChIInChI=1S/C26H34N4O2/c1-7-32-25(31)21-15-22-27-20(19-11-13-26(4,5)14-12-19)16-23(30(22)28-21)29(6)24-17(2)9-8-10-18(24)3/h8-10,15-16,19H,7,11-14H2,1-6H3
InChIKeyZJMIKQHRPUNQIL-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.97
Rot. Bonds5

About ethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 134280577) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is ethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID134280577
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Nameethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(C3CCC(C)(C)CC3)cc(N(C)c3c(C)cccc3C)n2n1
InChIInChI=1S/C26H34N4O2/c1-7-32-25(31)21-15-22-27-20(19-11-13-26(4,5)14-12-19)16-23(30(22)28-21)29(6)24-17(2)9-8-10-18(24)3/h8-10,15-16,19H,7,11-14H2,1-6H3
InChIKeyZJMIKQHRPUNQIL-UHFFFAOYSA-N
XLogP5.97
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Related Compounds

[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 134320702
2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide
CID 161284335
ethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 142297765
ethyl 5-cycloheptyl-7-ethylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167205844
5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 34179423
ethyl 7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200619
ethyl 5-chloro-7-(2-methoxy-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-methoxy-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 7-(2-methoxy-N,6-dimethylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;7-(2-methoxy-N,6-dimethylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 160731163
ethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167206219
ethyl 5-(6-cyclopropyl-4-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate
CID 118148827
ethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 155343157
ethyl 1-(3-anilino-3-oxopropyl)-5-cyclopropylpyrazole-3-carboxylate
CID 84590151
ethyl 7-chloro-5-propylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 114514655

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 134280577) is ethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2nc(C3CCC(C)(C)CC3)cc(N(C)c3c(C)cccc3C)n2n1.
What is the InChIKey of ethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is ZJMIKQHRPUNQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-7-32-25(31)21-15-22-27-20(19-11-13-26(4,5)14-12-19)16-23(30(22)28-21)29(6)24-17(2)9-8-10-18(24)3/h8-10,15-16,19H,7,11-14H2,1-6H3.
What are the key properties of ethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 134280577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).