3-amino-4-(2,5-dimethoxyphenyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidine-6-thione

C19H17N5O2S — CID 167529915

IUPAC3-amino-4-(2,5-dimethoxyphenyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidine-6-thione
SMILESCOc1ccc(OC)c(-c2[nH]c(=S)nc3c2c(N)nn3-c2ccccc2)c1
InChIInChI=1S/C19H17N5O2S/c1-25-12-8-9-14(26-2)13(10-12)16-15-17(20)23-24(11-6-4-3-5-7-11)18(15)22-19(27)21-16/h3-10H,1-2H3,(H2,20,23)(H,21,22,27)
InChIKeyBGZHRFHTFVWUAF-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.74
Rot. Bonds4

About 3-amino-4-(2,5-dimethoxyphenyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidine-6-thione

3-amino-4-(2,5-dimethoxyphenyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidine-6-thione (PubChem CID 167529915) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 3-amino-4-(2,5-dimethoxyphenyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidine-6-thione.

Molecular Properties

Compound Name3-amino-4-(2,5-dimethoxyphenyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidine-6-thione
PubChem CID167529915
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name3-amino-4-(2,5-dimethoxyphenyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidine-6-thione
SMILESCOc1ccc(OC)c(-c2[nH]c(=S)nc3c2c(N)nn3-c2ccccc2)c1
InChIInChI=1S/C19H17N5O2S/c1-25-12-8-9-14(26-2)13(10-12)16-15-17(20)23-24(11-6-4-3-5-7-11)18(15)22-19(27)21-16/h3-10H,1-2H3,(H2,20,23)(H,21,22,27)
InChIKeyBGZHRFHTFVWUAF-UHFFFAOYSA-N
XLogP3.74
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-amino-4-(2,5-dimethoxyphenyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidine-6-thione?
The IUPAC name of 3-amino-4-(2,5-dimethoxyphenyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidine-6-thione (CID 167529915) is 3-amino-4-(2,5-dimethoxyphenyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidine-6-thione.
What is the SMILES notation for 3-amino-4-(2,5-dimethoxyphenyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidine-6-thione?
The canonical SMILES for 3-amino-4-(2,5-dimethoxyphenyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidine-6-thione is COc1ccc(OC)c(-c2[nH]c(=S)nc3c2c(N)nn3-c2ccccc2)c1.
What is the InChIKey of 3-amino-4-(2,5-dimethoxyphenyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidine-6-thione?
The InChIKey is BGZHRFHTFVWUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-25-12-8-9-14(26-2)13(10-12)16-15-17(20)23-24(11-6-4-3-5-7-11)18(15)22-19(27)21-16/h3-10H,1-2H3,(H2,20,23)(H,21,22,27).
What are the key properties of 3-amino-4-(2,5-dimethoxyphenyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidine-6-thione?
3-amino-4-(2,5-dimethoxyphenyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidine-6-thione has a molecular weight of 379.45 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,5-dimethoxyphenyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidine-6-thione is sourced from PubChem (CID 167529915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).