3-(3-methylsulfonylphenyl)-6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine

C28H30N4O3S — CID 118664767

IUPAC3-(3-methylsulfonylphenyl)-6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CCCCC6)CC5)cc4)cnc23)c1
InChIInChI=1S/C28H30N4O3S/c1-36(33,34)25-7-5-6-22(16-25)26-18-30-32-19-23(17-29-27(26)32)21-8-10-24(11-9-21)35-28(12-13-28)20-31-14-3-2-4-15-31/h5-11,16-19H,2-4,12-15,20H2,1H3
InChIKeyAXWSLUIMOCSLCR-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.86
Rot. Bonds7

About 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine

3-(3-methylsulfonylphenyl)-6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 118664767) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(3-methylsulfonylphenyl)-6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID118664767
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC Name3-(3-methylsulfonylphenyl)-6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CCCCC6)CC5)cc4)cnc23)c1
InChIInChI=1S/C28H30N4O3S/c1-36(33,34)25-7-5-6-22(16-25)26-18-30-32-19-23(17-29-27(26)32)21-8-10-24(11-9-21)35-28(12-13-28)20-31-14-3-2-4-15-31/h5-11,16-19H,2-4,12-15,20H2,1H3
InChIKeyAXWSLUIMOCSLCR-UHFFFAOYSA-N
XLogP4.86
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine (CID 118664767) is 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine is CS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CCCCC6)CC5)cc4)cnc23)c1.
What is the InChIKey of 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is AXWSLUIMOCSLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-36(33,34)25-7-5-6-22(16-25)26-18-30-32-19-23(17-29-27(26)32)21-8-10-24(11-9-21)35-28(12-13-28)20-31-14-3-2-4-15-31/h5-11,16-19H,2-4,12-15,20H2,1H3.
What are the key properties of 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
3-(3-methylsulfonylphenyl)-6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 502.64 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118664767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).