4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one

C19H15N5O2S — CID 102591054

IUPAC4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one
SMILESCSc1nn(C(=O)c2ccccc2)c2nc(=O)n(-c3ccccc3)c(N)c12
InChIInChI=1S/C19H15N5O2S/c1-27-17-14-15(20)23(13-10-6-3-7-11-13)19(26)21-16(14)24(22-17)18(25)12-8-4-2-5-9-12/h2-11H,20H2,1H3
InChIKeyITQKDBOQKQUFDK-UHFFFAOYSA-N
MW377.43 g/mol
LogP2.57
Rot. Bonds3

About 4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one

4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 102591054) has the molecular formula C19H15N5O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is 4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one
PubChem CID102591054
Molecular FormulaC19H15N5O2S
Molecular Weight377.43 g/mol
Exact Mass377.09
IUPAC Name4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one
SMILESCSc1nn(C(=O)c2ccccc2)c2nc(=O)n(-c3ccccc3)c(N)c12
InChIInChI=1S/C19H15N5O2S/c1-27-17-14-15(20)23(13-10-6-3-7-11-13)19(26)21-16(14)24(22-17)18(25)12-8-4-2-5-9-12/h2-11H,20H2,1H3
InChIKeyITQKDBOQKQUFDK-UHFFFAOYSA-N
XLogP2.57
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of 4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one (CID 102591054) is 4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one is CSc1nn(C(=O)c2ccccc2)c2nc(=O)n(-c3ccccc3)c(N)c12.
What is the InChIKey of 4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is ITQKDBOQKQUFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2S/c1-27-17-14-15(20)23(13-10-6-3-7-11-13)19(26)21-16(14)24(22-17)18(25)12-8-4-2-5-9-12/h2-11H,20H2,1H3.
What are the key properties of 4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one?
4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 377.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 102591054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).