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

C26H22N5O3S- — CID 130214304

IUPAC4-[6-[6-(4-hydroxypiperidin-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
SMILESO=S([O-])c1ccc(-c2cnn3cc(-c4ccc(C5(O)CCNCC5)nc4)cnc23)c2ccccc12
InChIInChI=1S/C26H23N5O3S/c32-26(9-11-27-12-10-26)24-8-5-17(13-28-24)18-14-29-25-22(15-30-31(25)16-18)20-6-7-23(35(33)34)21-4-2-1-3-19(20)21/h1-8,13-16,27,32H,9-12H2,(H,33,34)/p-1
InChIKeyDNDJUVVJOCKOMJ-UHFFFAOYSA-M
MW484.56 g/mol
LogP3.42
Rot. Bonds4

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

4-[6-[6-(4-hydroxypiperidin-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate (PubChem CID 130214304) has the molecular formula C26H22N5O3S- and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-[6-[6-(4-hydroxypiperidin-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate.

Molecular Properties

Compound Name4-[6-[6-(4-hydroxypiperidin-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
PubChem CID130214304
Molecular FormulaC26H22N5O3S-
Molecular Weight484.56 g/mol
Exact Mass484.14
IUPAC Name4-[6-[6-(4-hydroxypiperidin-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
SMILESO=S([O-])c1ccc(-c2cnn3cc(-c4ccc(C5(O)CCNCC5)nc4)cnc23)c2ccccc12
InChIInChI=1S/C26H23N5O3S/c32-26(9-11-27-12-10-26)24-8-5-17(13-28-24)18-14-29-25-22(15-30-31(25)16-18)20-6-7-23(35(33)34)21-4-2-1-3-19(20)21/h1-8,13-16,27,32H,9-12H2,(H,33,34)/p-1
InChIKeyDNDJUVVJOCKOMJ-UHFFFAOYSA-M
XLogP3.42
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[6-(4-hydroxypiperidin-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?
The IUPAC name of 4-[6-[6-(4-hydroxypiperidin-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate (CID 130214304) is 4-[6-[6-(4-hydroxypiperidin-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate.
What is the SMILES notation for 4-[6-[6-(4-hydroxypiperidin-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?
The canonical SMILES for 4-[6-[6-(4-hydroxypiperidin-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate is O=S([O-])c1ccc(-c2cnn3cc(-c4ccc(C5(O)CCNCC5)nc4)cnc23)c2ccccc12.
What is the InChIKey of 4-[6-[6-(4-hydroxypiperidin-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?
The InChIKey is DNDJUVVJOCKOMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23N5O3S/c32-26(9-11-27-12-10-26)24-8-5-17(13-28-24)18-14-29-25-22(15-30-31(25)16-18)20-6-7-23(35(33)34)21-4-2-1-3-19(20)21/h1-8,13-16,27,32H,9-12H2,(H,33,34)/p-1.
What are the key properties of 4-[6-[6-(4-hydroxypiperidin-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?
4-[6-[6-(4-hydroxypiperidin-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate has a molecular weight of 484.56 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-(4-hydroxypiperidin-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate is sourced from PubChem (CID 130214304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).