2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine

C22H22N4O2S — CID 135300392

IUPAC2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
SMILESCCCCS(=O)c1cc2nc(-c3ccc(OC)cc3)cc(-c3cccnc3)n2n1
InChIInChI=1S/C22H22N4O2S/c1-3-4-12-29(27)22-14-21-24-19(16-7-9-18(28-2)10-8-16)13-20(26(21)25-22)17-6-5-11-23-15-17/h5-11,13-15H,3-4,12H2,1-2H3
InChIKeyTUGRDSHRRSEUOE-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.37
Rot. Bonds7

About 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine

2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 135300392) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
PubChem CID135300392
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
SMILESCCCCS(=O)c1cc2nc(-c3ccc(OC)cc3)cc(-c3cccnc3)n2n1
InChIInChI=1S/C22H22N4O2S/c1-3-4-12-29(27)22-14-21-24-19(16-7-9-18(28-2)10-8-16)13-20(26(21)25-22)17-6-5-11-23-15-17/h5-11,13-15H,3-4,12H2,1-2H3
InChIKeyTUGRDSHRRSEUOE-UHFFFAOYSA-N
XLogP4.37
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine (CID 135300392) is 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine is CCCCS(=O)c1cc2nc(-c3ccc(OC)cc3)cc(-c3cccnc3)n2n1.
What is the InChIKey of 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is TUGRDSHRRSEUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-3-4-12-29(27)22-14-21-24-19(16-7-9-18(28-2)10-8-16)13-20(26(21)25-22)17-6-5-11-23-15-17/h5-11,13-15H,3-4,12H2,1-2H3.
What are the key properties of 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 406.51 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135300392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).