6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C24H27FN4O6 — CID 78055662

IUPAC6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc(C(=O)O)nn2c1-c1cc2c(cc1F)OCCN2
InChIInChI=1S/C24H27FN4O6/c1-6-33-23(32)21(35-24(3,4)5)19-12(2)27-18-11-16(22(30)31)28-29(18)20(19)13-9-15-17(10-14(13)25)34-8-7-26-15/h9-11,21,26H,6-8H2,1-5H3,(H,30,31)
InChIKeySJEJTVHLQVUPOL-UHFFFAOYSA-N
MW486.50 g/mol
LogP3.77
Rot. Bonds6

About 6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 78055662) has the molecular formula C24H27FN4O6 and a molecular weight of 486.50 g/mol. Its IUPAC name is 6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID78055662
Molecular FormulaC24H27FN4O6
Molecular Weight486.50 g/mol
Exact Mass486.19
IUPAC Name6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc(C(=O)O)nn2c1-c1cc2c(cc1F)OCCN2
InChIInChI=1S/C24H27FN4O6/c1-6-33-23(32)21(35-24(3,4)5)19-12(2)27-18-11-16(22(30)31)28-29(18)20(19)13-9-15-17(10-14(13)25)34-8-7-26-15/h9-11,21,26H,6-8H2,1-5H3,(H,30,31)
InChIKeySJEJTVHLQVUPOL-UHFFFAOYSA-N
XLogP3.77
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-2-tert-butoxy-2-[2-[(3-ethyl-4-fluoro-phenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258177
(2S)-2-tert-butoxy-2-[2-(cyclohexylmethylcarbamoyl)-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258195
(2S)-2-tert-butoxy-2-[2-[(4-fluoro-2-methoxy-phenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258201
(2S)-2-tert-butoxy-2-[7-(8-fluoro-5-methyl-chroman-6-yl)-2-[(4-fluoro-3-propyl-phenyl)methylcarbamoyl]-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258202
(2S)-2-tert-butoxy-2-[2-[(4-fluoro-3-methoxy-phenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258205
(2S)-2-tert-butoxy-2-[7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-2-(2-morpholinoethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258208
(2S)-2-tert-butoxy-2-[2-(3,3-dimethylbutylcarbamoyl)-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258215
(2S)-2-tert-butoxy-2-[2-(2-cyclohexylethylcarbamoyl)-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258306
(2S)-2-tert-butoxy-2-[7-(8-fluoro-5-methyl-chroman-6-yl)-2-(isopentylcarbamoyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258330
(2S)-2-tert-butoxy-2-[7-(8-fluoro-5-methyl-chroman-6-yl)-2-[(4-fluoro-3-methyl-phenyl)methylcarbamoyl]-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71259095
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(propylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71259142
(2S)-2-(tert-butoxy)-2-(7-(8-fluoro-5-methylchroman-6-yl)-2-((4-fluorobenzyl)carbamoyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetic acid
CID 71259175

Frequently Asked Questions

What is the IUPAC name of 6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 78055662) is 6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid is CCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc(C(=O)O)nn2c1-c1cc2c(cc1F)OCCN2.
What is the InChIKey of 6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is SJEJTVHLQVUPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O6/c1-6-33-23(32)21(35-24(3,4)5)19-12(2)27-18-11-16(22(30)31)28-29(18)20(19)13-9-15-17(10-14(13)25)34-8-7-26-15/h9-11,21,26H,6-8H2,1-5H3,(H,30,31).
What are the key properties of 6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 486.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 78055662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).