1-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C14H15N5O2S — CID 86808220

IUPAC1-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCc3ccc(S(C)(=O)=O)cc3)ncnc21
InChIInChI=1S/C14H15N5O2S/c1-19-14-12(8-18-19)13(16-9-17-14)15-7-10-3-5-11(6-4-10)22(2,20)21/h3-6,8-9H,7H2,1-2H3,(H,15,16,17)
InChIKeyQELKTXPFBDZJRG-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.38
Rot. Bonds4

About 1-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 86808220) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID86808220
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name1-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCc3ccc(S(C)(=O)=O)cc3)ncnc21
InChIInChI=1S/C14H15N5O2S/c1-19-14-12(8-18-19)13(16-9-17-14)15-7-10-3-5-11(6-4-10)22(2,20)21/h3-6,8-9H,7H2,1-2H3,(H,15,16,17)
InChIKeyQELKTXPFBDZJRG-UHFFFAOYSA-N
XLogP1.38
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 86808220) is 1-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cn1ncc2c(NCc3ccc(S(C)(=O)=O)cc3)ncnc21.
What is the InChIKey of 1-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QELKTXPFBDZJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-19-14-12(8-18-19)13(16-9-17-14)15-7-10-3-5-11(6-4-10)22(2,20)21/h3-6,8-9H,7H2,1-2H3,(H,15,16,17).
What are the key properties of 1-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 317.37 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 86808220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).