Pyrazolopyrimidine derivative 39

C20H18N6O3S — CID 91020834

IUPAC[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene
SMILESCOC1=CC=CC(=C1)N2C3=NC=NC(=C3C=N2)N=NCC4=CC(=CC=C4)S(=O)(=O)C
InChIInChI=1S/C20H18N6O3S/c1-29-16-7-4-6-15(10-16)26-20-18(12-24-26)19(21-13-22-20)25-23-11-14-5-3-8-17(9-14)30(2,27)28/h3-10,12-13H,11H2,1-2H3
InChIKeyNZBIDKMWCLSREQ-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.10
Rot. Bonds6

About Pyrazolopyrimidine derivative 39

Pyrazolopyrimidine derivative 39 (PubChem CID 91020834) has the molecular formula C20H18N6O3S and a molecular weight of 422.50 g/mol. Its IUPAC name is [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene.

Molecular Properties

Compound NamePyrazolopyrimidine derivative 39
PubChem CID91020834
Molecular FormulaC20H18N6O3S
Molecular Weight422.50 g/mol
Exact Mass422.12
IUPAC Name[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene
SMILESCOC1=CC=CC(=C1)N2C3=NC=NC(=C3C=N2)N=NCC4=CC(=CC=C4)S(=O)(=O)C
InChIInChI=1S/C20H18N6O3S/c1-29-16-7-4-6-15(10-16)26-20-18(12-24-26)19(21-13-22-20)25-23-11-14-5-3-8-17(9-14)30(2,27)28/h3-10,12-13H,11H2,1-2H3
InChIKeyNZBIDKMWCLSREQ-UHFFFAOYSA-N
XLogP3.10
TPSA120.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity699

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Pyrazolopyrimidine derivative 39?
The IUPAC name of Pyrazolopyrimidine derivative 39 (CID 91020834) is [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene.
What is the SMILES notation for Pyrazolopyrimidine derivative 39?
The canonical SMILES for Pyrazolopyrimidine derivative 39 is COC1=CC=CC(=C1)N2C3=NC=NC(=C3C=N2)N=NCC4=CC(=CC=C4)S(=O)(=O)C.
What is the InChIKey of Pyrazolopyrimidine derivative 39?
The InChIKey is NZBIDKMWCLSREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-29-16-7-4-6-15(10-16)26-20-18(12-24-26)19(21-13-22-20)25-23-11-14-5-3-8-17(9-14)30(2,27)28/h3-10,12-13H,11H2,1-2H3.
What are the key properties of Pyrazolopyrimidine derivative 39?
Pyrazolopyrimidine derivative 39 has a molecular weight of 422.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Pyrazolopyrimidine derivative 39 is sourced from PubChem (CID 91020834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).