methyl 2-[3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate

C26H26N4O3 — CID 20863327

IUPACmethyl 2-[3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C
InChIInChI=1S/C26H26N4O3/c1-16-20(14-15-23(31)28-22-13-9-8-12-21(22)26(32)33-4)18(3)30-25(27-16)24(17(2)29-30)19-10-6-5-7-11-19/h5-13H,14-15H2,1-4H3,(H,28,31)
InChIKeyGMAUMDPABCILGF-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.68
Rot. Bonds6

About methyl 2-[3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate

methyl 2-[3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate (PubChem CID 20863327) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl 2-[3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate
PubChem CID20863327
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Namemethyl 2-[3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C
InChIInChI=1S/C26H26N4O3/c1-16-20(14-15-23(31)28-22-13-9-8-12-21(22)26(32)33-4)18(3)30-25(27-16)24(17(2)29-30)19-10-6-5-7-11-19/h5-13H,14-15H2,1-4H3,(H,28,31)
InChIKeyGMAUMDPABCILGF-UHFFFAOYSA-N
XLogP4.68
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate?
The IUPAC name of methyl 2-[3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate (CID 20863327) is methyl 2-[3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C.
What is the InChIKey of methyl 2-[3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate?
The InChIKey is GMAUMDPABCILGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-16-20(14-15-23(31)28-22-13-9-8-12-21(22)26(32)33-4)18(3)30-25(27-16)24(17(2)29-30)19-10-6-5-7-11-19/h5-13H,14-15H2,1-4H3,(H,28,31).
What are the key properties of methyl 2-[3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate?
methyl 2-[3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate has a molecular weight of 442.52 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate is sourced from PubChem (CID 20863327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).