S-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine

C25H22N6S — CID 163291474

IUPACS-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine
SMILESNSc1ccc(-c2cnn3cc(-c4ccc(C5(N)CNC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C25H22N6S/c26-25(14-28-15-25)18-7-5-16(6-8-18)17-11-29-24-22(12-30-31(24)13-17)20-9-10-23(32-27)21-4-2-1-3-19(20)21/h1-13,28H,14-15,26-27H2
InChIKeyZLHUKZMZGLOQSW-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.94
Rot. Bonds4

About S-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine

S-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine (PubChem CID 163291474) has the molecular formula C25H22N6S and a molecular weight of 438.56 g/mol. Its IUPAC name is S-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine
PubChem CID163291474
Molecular FormulaC25H22N6S
Molecular Weight438.56 g/mol
Exact Mass438.16
IUPAC NameS-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine
SMILESNSc1ccc(-c2cnn3cc(-c4ccc(C5(N)CNC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C25H22N6S/c26-25(14-28-15-25)18-7-5-16(6-8-18)17-11-29-24-22(12-30-31(24)13-17)20-9-10-23(32-27)21-4-2-1-3-19(20)21/h1-13,28H,14-15,26-27H2
InChIKeyZLHUKZMZGLOQSW-UHFFFAOYSA-N
XLogP3.94
TPSA94.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;formaldehyde;methanamine;3-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]oxetan-3-amine
CID 157036622
4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
CID 118664815
S-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine
CID 167065155
4-[6-[4-(4-hydroxypiperidin-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
CID 130214308
N-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine
CID 167058498
3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 167059580
4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
CID 130214307
4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline chloride
CID 146018845
4-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 58170113
4-[6-(4-imidazolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-2-amine
CID 163296473
CID 140797496
CID 140797496
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

Frequently Asked Questions

What is the IUPAC name of S-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine?
The IUPAC name of S-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine (CID 163291474) is S-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine.
What is the SMILES notation for S-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine?
The canonical SMILES for S-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine is NSc1ccc(-c2cnn3cc(-c4ccc(C5(N)CNC5)cc4)cnc23)c2ccccc12.
What is the InChIKey of S-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine?
The InChIKey is ZLHUKZMZGLOQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6S/c26-25(14-28-15-25)18-7-5-16(6-8-18)17-11-29-24-22(12-30-31(24)13-17)20-9-10-23(32-27)21-4-2-1-3-19(20)21/h1-13,28H,14-15,26-27H2.
What are the key properties of S-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine?
S-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine has a molecular weight of 438.56 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine is sourced from PubChem (CID 163291474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).