[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C25H30N4O4 — CID 33447585

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)c3ccc(NC(=O)CC(C)C)cc3)c(C)n2n1
InChIInChI=1S/C25H30N4O4/c1-15(2)12-24(31)27-20-8-6-19(7-9-20)22(30)14-33-25(32)11-10-21-17(4)26-23-13-16(3)28-29(23)18(21)5/h6-9,13,15H,10-12,14H2,1-5H3,(H,27,31)
InChIKeyNWNNERQEIXLJJT-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.00
Rot. Bonds9

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 33447585) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID33447585
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)c3ccc(NC(=O)CC(C)C)cc3)c(C)n2n1
InChIInChI=1S/C25H30N4O4/c1-15(2)12-24(31)27-20-8-6-19(7-9-20)22(30)14-33-25(32)11-10-21-17(4)26-23-13-16(3)28-29(23)18(21)5/h6-9,13,15H,10-12,14H2,1-5H3,(H,27,31)
InChIKeyNWNNERQEIXLJJT-UHFFFAOYSA-N
XLogP4.00
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 29247094
[2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783004
[2-(3-chloroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782929
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783044
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783019
N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 33182512
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7734507
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306427
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782908
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 33446336
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18282884
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871049

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 33447585) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1cc2nc(C)c(CCC(=O)OCC(=O)c3ccc(NC(=O)CC(C)C)cc3)c(C)n2n1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is NWNNERQEIXLJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-15(2)12-24(31)27-20-8-6-19(7-9-20)22(30)14-33-25(32)11-10-21-17(4)26-23-13-16(3)28-29(23)18(21)5/h6-9,13,15H,10-12,14H2,1-5H3,(H,27,31).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 450.54 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 33447585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).