4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate

C27H23N4O2S- — CID 130214307

IUPAC4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
SMILESO=S([O-])c1ccc(-c2cnn3cc(-c4ccc(C5CCNCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C27H24N4O2S/c32-34(33)26-10-9-23(22-3-1-2-4-24(22)26)25-16-30-31-17-21(15-29-27(25)31)19-7-5-18(6-8-19)20-11-13-28-14-12-20/h1-10,15-17,20,28H,11-14H2,(H,32,33)/p-1
InChIKeyHEJGFZZTDAAMPW-UHFFFAOYSA-M
MW467.57 g/mol
LogP4.92
Rot. Bonds4

About 4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate

4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate (PubChem CID 130214307) has the molecular formula C27H23N4O2S- and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate.

Molecular Properties

Compound Name4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
PubChem CID130214307
Molecular FormulaC27H23N4O2S-
Molecular Weight467.57 g/mol
Exact Mass467.15
IUPAC Name4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
SMILESO=S([O-])c1ccc(-c2cnn3cc(-c4ccc(C5CCNCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C27H24N4O2S/c32-34(33)26-10-9-23(22-3-1-2-4-24(22)26)25-16-30-31-17-21(15-29-27(25)31)19-7-5-18(6-8-19)20-11-13-28-14-12-20/h1-10,15-17,20,28H,11-14H2,(H,32,33)/p-1
InChIKeyHEJGFZZTDAAMPW-UHFFFAOYSA-M
XLogP4.92
TPSA82.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?
The IUPAC name of 4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate (CID 130214307) is 4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate.
What is the SMILES notation for 4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?
The canonical SMILES for 4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate is O=S([O-])c1ccc(-c2cnn3cc(-c4ccc(C5CCNCC5)cc4)cnc23)c2ccccc12.
What is the InChIKey of 4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?
The InChIKey is HEJGFZZTDAAMPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24N4O2S/c32-34(33)26-10-9-23(22-3-1-2-4-24(22)26)25-16-30-31-17-21(15-29-27(25)31)19-7-5-18(6-8-19)20-11-13-28-14-12-20/h1-10,15-17,20,28H,11-14H2,(H,32,33)/p-1.
What are the key properties of 4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?
4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate has a molecular weight of 467.57 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate is sourced from PubChem (CID 130214307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).