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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Related Compounds

4-[6-[6-(4-hydroxypiperidin-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
CID 130214304
4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
CID 130214307
4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
CID 130214323
4-[6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
CID 130214312
S-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine
CID 163291474
4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 58170113
4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline chloride
CID 146018845
4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
CID 118664815
ethane;formaldehyde;methanamine;3-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]oxetan-3-amine
CID 157036622
N,N-dimethyl-5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide
CID 118664711
6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidine
CID 118664822
4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide
CID 130214229

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).