5-amino-6-(4-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidine-4-thione

C11H9ClN6S — CID 3072255

IUPAC5-amino-6-(4-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESNn1c(Nc2ccc(Cl)cc2)nc2[nH]ncc2c1=S
InChIInChI=1S/C11H9ClN6S/c12-6-1-3-7(4-2-6)15-11-16-9-8(5-14-17-9)10(19)18(11)13/h1-5H,13H2,(H2,14,15,16,17)
InChIKeyQGYNOGDICWGRJW-UHFFFAOYSA-N
MW292.76 g/mol
LogP2.60
Rot. Bonds2

About 5-amino-6-(4-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidine-4-thione

5-amino-6-(4-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidine-4-thione (PubChem CID 3072255) has the molecular formula C11H9ClN6S and a molecular weight of 292.76 g/mol. Its IUPAC name is 5-amino-6-(4-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name5-amino-6-(4-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidine-4-thione
PubChem CID3072255
Molecular FormulaC11H9ClN6S
Molecular Weight292.76 g/mol
Exact Mass292.03
IUPAC Name5-amino-6-(4-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESNn1c(Nc2ccc(Cl)cc2)nc2[nH]ncc2c1=S
InChIInChI=1S/C11H9ClN6S/c12-6-1-3-7(4-2-6)15-11-16-9-8(5-14-17-9)10(19)18(11)13/h1-5H,13H2,(H2,14,15,16,17)
InChIKeyQGYNOGDICWGRJW-UHFFFAOYSA-N
XLogP2.60
TPSA84.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(4-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidine-4-thione?
The IUPAC name of 5-amino-6-(4-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidine-4-thione (CID 3072255) is 5-amino-6-(4-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidine-4-thione.
What is the SMILES notation for 5-amino-6-(4-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidine-4-thione?
The canonical SMILES for 5-amino-6-(4-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidine-4-thione is Nn1c(Nc2ccc(Cl)cc2)nc2[nH]ncc2c1=S.
What is the InChIKey of 5-amino-6-(4-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidine-4-thione?
The InChIKey is QGYNOGDICWGRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6S/c12-6-1-3-7(4-2-6)15-11-16-9-8(5-14-17-9)10(19)18(11)13/h1-5H,13H2,(H2,14,15,16,17).
What are the key properties of 5-amino-6-(4-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidine-4-thione?
5-amino-6-(4-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidine-4-thione has a molecular weight of 292.76 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(4-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidine-4-thione is sourced from PubChem (CID 3072255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).