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

C27H23N4O3S- — CID 130214308

IUPAC4-[6-[4-(4-hydroxypiperidin-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
SMILESO=S([O-])c1ccc(-c2cnn3cc(-c4ccc(C5(O)CCNCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C27H24N4O3S/c32-27(11-13-28-14-12-27)20-7-5-18(6-8-20)19-15-29-26-24(16-30-31(26)17-19)22-9-10-25(35(33)34)23-4-2-1-3-21(22)23/h1-10,15-17,28,32H,11-14H2,(H,33,34)/p-1
InChIKeyUWPBNTHQDISOCI-UHFFFAOYSA-M
MW483.57 g/mol
LogP4.03
Rot. Bonds4

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

4-[6-[4-(4-hydroxypiperidin-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate (PubChem CID 130214308) has the molecular formula C27H23N4O3S- and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-[6-[4-(4-hydroxypiperidin-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate.

Molecular Properties

Compound Name4-[6-[4-(4-hydroxypiperidin-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
PubChem CID130214308
Molecular FormulaC27H23N4O3S-
Molecular Weight483.57 g/mol
Exact Mass483.15
IUPAC Name4-[6-[4-(4-hydroxypiperidin-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
SMILESO=S([O-])c1ccc(-c2cnn3cc(-c4ccc(C5(O)CCNCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C27H24N4O3S/c32-27(11-13-28-14-12-27)20-7-5-18(6-8-20)19-15-29-26-24(16-30-31(26)17-19)22-9-10-25(35(33)34)23-4-2-1-3-21(22)23/h1-10,15-17,28,32H,11-14H2,(H,33,34)/p-1
InChIKeyUWPBNTHQDISOCI-UHFFFAOYSA-M
XLogP4.03
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-hydroxypiperidin-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?
The IUPAC name of 4-[6-[4-(4-hydroxypiperidin-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate (CID 130214308) is 4-[6-[4-(4-hydroxypiperidin-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate.
What is the SMILES notation for 4-[6-[4-(4-hydroxypiperidin-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?
The canonical SMILES for 4-[6-[4-(4-hydroxypiperidin-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate is O=S([O-])c1ccc(-c2cnn3cc(-c4ccc(C5(O)CCNCC5)cc4)cnc23)c2ccccc12.
What is the InChIKey of 4-[6-[4-(4-hydroxypiperidin-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?
The InChIKey is UWPBNTHQDISOCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24N4O3S/c32-27(11-13-28-14-12-27)20-7-5-18(6-8-20)19-15-29-26-24(16-30-31(26)17-19)22-9-10-25(35(33)34)23-4-2-1-3-21(22)23/h1-10,15-17,28,32H,11-14H2,(H,33,34)/p-1.
What are the key properties of 4-[6-[4-(4-hydroxypiperidin-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?
4-[6-[4-(4-hydroxypiperidin-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate has a molecular weight of 483.57 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(4-hydroxypiperidin-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate is sourced from PubChem (CID 130214308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).