3-(3-methylsulfinylphenyl)-6-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine

C25H26N4OS — CID 167058585

IUPAC3-(3-methylsulfinylphenyl)-6-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)c1cccc(-c2cnn3cc(-c4ccc(CN5CCCCC5)cc4)cnc23)c1
InChIInChI=1S/C25H26N4OS/c1-31(30)23-7-5-6-21(14-23)24-16-27-29-18-22(15-26-25(24)29)20-10-8-19(9-11-20)17-28-12-3-2-4-13-28/h5-11,14-16,18H,2-4,12-13,17H2,1H3
InChIKeyIYKKRBPEGLZVEW-UHFFFAOYSA-N
MW430.58 g/mol
LogP4.79
Rot. Bonds5

About 3-(3-methylsulfinylphenyl)-6-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine

3-(3-methylsulfinylphenyl)-6-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 167058585) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is 3-(3-methylsulfinylphenyl)-6-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(3-methylsulfinylphenyl)-6-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID167058585
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name3-(3-methylsulfinylphenyl)-6-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)c1cccc(-c2cnn3cc(-c4ccc(CN5CCCCC5)cc4)cnc23)c1
InChIInChI=1S/C25H26N4OS/c1-31(30)23-7-5-6-21(14-23)24-16-27-29-18-22(15-26-25(24)29)20-10-8-19(9-11-20)17-28-12-3-2-4-13-28/h5-11,14-16,18H,2-4,12-13,17H2,1H3
InChIKeyIYKKRBPEGLZVEW-UHFFFAOYSA-N
XLogP4.79
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfinylphenyl)-6-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(3-methylsulfinylphenyl)-6-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine (CID 167058585) is 3-(3-methylsulfinylphenyl)-6-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(3-methylsulfinylphenyl)-6-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(3-methylsulfinylphenyl)-6-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine is CS(=O)c1cccc(-c2cnn3cc(-c4ccc(CN5CCCCC5)cc4)cnc23)c1.
What is the InChIKey of 3-(3-methylsulfinylphenyl)-6-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is IYKKRBPEGLZVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-31(30)23-7-5-6-21(14-23)24-16-27-29-18-22(15-26-25(24)29)20-10-8-19(9-11-20)17-28-12-3-2-4-13-28/h5-11,14-16,18H,2-4,12-13,17H2,1H3.
What are the key properties of 3-(3-methylsulfinylphenyl)-6-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
3-(3-methylsulfinylphenyl)-6-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 430.58 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfinylphenyl)-6-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 167058585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).