6-(1,3-benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine

C26H19FN8OS — CID 169426045

IUPAC6-(1,3-benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine
SMILESCOc1ccc(/N=N/c2c(N)nn3c(-c4ccc(F)cc4)c(-c4nc5ccccc5s4)c(N)nc23)cc1
InChIInChI=1S/C26H19FN8OS/c1-36-17-12-10-16(11-13-17)32-33-21-24(29)34-35-22(14-6-8-15(27)9-7-14)20(23(28)31-25(21)35)26-30-18-4-2-3-5-19(18)37-26/h2-13H,1H3,(H2,28,31)(H2,29,34)/b33-32+
InChIKeyHWDQLFNHHLDGPQ-ULIFNZDWSA-N
MW510.56 g/mol
LogP6.40
Rot. Bonds5

About 6-(1,3-benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine

6-(1,3-benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine (PubChem CID 169426045) has the molecular formula C26H19FN8OS and a molecular weight of 510.56 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine
PubChem CID169426045
Molecular FormulaC26H19FN8OS
Molecular Weight510.56 g/mol
Exact Mass510.14
IUPAC Name6-(1,3-benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine
SMILESCOc1ccc(/N=N/c2c(N)nn3c(-c4ccc(F)cc4)c(-c4nc5ccccc5s4)c(N)nc23)cc1
InChIInChI=1S/C26H19FN8OS/c1-36-17-12-10-16(11-13-17)32-33-21-24(29)34-35-22(14-6-8-15(27)9-7-14)20(23(28)31-25(21)35)26-30-18-4-2-3-5-19(18)37-26/h2-13H,1H3,(H2,28,31)(H2,29,34)/b33-32+
InChIKeyHWDQLFNHHLDGPQ-ULIFNZDWSA-N
XLogP6.40
TPSA129.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 6-(1,3-benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine?
The IUPAC name of 6-(1,3-benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine (CID 169426045) is 6-(1,3-benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine.
What is the SMILES notation for 6-(1,3-benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine?
The canonical SMILES for 6-(1,3-benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine is COc1ccc(/N=N/c2c(N)nn3c(-c4ccc(F)cc4)c(-c4nc5ccccc5s4)c(N)nc23)cc1.
What is the InChIKey of 6-(1,3-benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine?
The InChIKey is HWDQLFNHHLDGPQ-ULIFNZDWSA-N. The full InChI is InChI=1S/C26H19FN8OS/c1-36-17-12-10-16(11-13-17)32-33-21-24(29)34-35-22(14-6-8-15(27)9-7-14)20(23(28)31-25(21)35)26-30-18-4-2-3-5-19(18)37-26/h2-13H,1H3,(H2,28,31)(H2,29,34)/b33-32+.
What are the key properties of 6-(1,3-benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine?
6-(1,3-benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine has a molecular weight of 510.56 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine is sourced from PubChem (CID 169426045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).