1-(4-tert-butylphenyl)-2-[7-[methyl(2-methylsulfonylethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

C22H28N4O3S — CID 58206986

IUPAC1-(4-tert-butylphenyl)-2-[7-[methyl(2-methylsulfonylethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCN(CCS(C)(=O)=O)c1cc(CC(=O)c2ccc(C(C)(C)C)cc2)nc2ccnn12
InChIInChI=1S/C22H28N4O3S/c1-22(2,3)17-8-6-16(7-9-17)19(27)14-18-15-21(25(4)12-13-30(5,28)29)26-20(24-18)10-11-23-26/h6-11,15H,12-14H2,1-5H3
InChIKeyWRPYVYCPTNNOPR-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.93
Rot. Bonds7

About 1-(4-tert-butylphenyl)-2-[7-[methyl(2-methylsulfonylethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

1-(4-tert-butylphenyl)-2-[7-[methyl(2-methylsulfonylethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (PubChem CID 58206986) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[7-[methyl(2-methylsulfonylethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[7-[methyl(2-methylsulfonylethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
PubChem CID58206986
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name1-(4-tert-butylphenyl)-2-[7-[methyl(2-methylsulfonylethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCN(CCS(C)(=O)=O)c1cc(CC(=O)c2ccc(C(C)(C)C)cc2)nc2ccnn12
InChIInChI=1S/C22H28N4O3S/c1-22(2,3)17-8-6-16(7-9-17)19(27)14-18-15-21(25(4)12-13-30(5,28)29)26-20(24-18)10-11-23-26/h6-11,15H,12-14H2,1-5H3
InChIKeyWRPYVYCPTNNOPR-UHFFFAOYSA-N
XLogP2.93
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207087
1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207211
1-(4-tert-butylphenyl)-2-[7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207043
2-[7-(benzylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(4-tert-butylphenyl)ethanone
CID 58206993
1-(4-tert-butylphenyl)-2-[7-[2-(4-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58206892
2-[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
CID 58207084
1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207195
1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207266
1-(4-tert-butylphenyl)-2-[7-(2,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207283
1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207171
2-[7-(3,5-dimethylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
CID 58206974
2-[7-(2,3-dihydro-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
CID 58207168

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[7-[methyl(2-methylsulfonylethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[7-[methyl(2-methylsulfonylethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (CID 58206986) is 1-(4-tert-butylphenyl)-2-[7-[methyl(2-methylsulfonylethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[7-[methyl(2-methylsulfonylethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[7-[methyl(2-methylsulfonylethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is CN(CCS(C)(=O)=O)c1cc(CC(=O)c2ccc(C(C)(C)C)cc2)nc2ccnn12.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[7-[methyl(2-methylsulfonylethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The InChIKey is WRPYVYCPTNNOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-22(2,3)17-8-6-16(7-9-17)19(27)14-18-15-21(25(4)12-13-30(5,28)29)26-20(24-18)10-11-23-26/h6-11,15H,12-14H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-[7-[methyl(2-methylsulfonylethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
1-(4-tert-butylphenyl)-2-[7-[methyl(2-methylsulfonylethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone has a molecular weight of 428.56 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[7-[methyl(2-methylsulfonylethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 58206986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).