2-[(3-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C16H14N6S — CID 146268692

IUPAC2-[(3-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cccc(Cn2cc3c(N)nc(-c4ccsn4)nc3n2)c1
InChIInChI=1S/C16H14N6S/c1-10-3-2-4-11(7-10)8-22-9-12-14(17)18-16(19-15(12)20-22)13-5-6-23-21-13/h2-7,9H,8H2,1H3,(H2,17,18,19,20)
InChIKeyXCADTDINRZIVIN-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.89
Rot. Bonds3

About 2-[(3-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

2-[(3-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146268692) has the molecular formula C16H14N6S and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID146268692
Molecular FormulaC16H14N6S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name2-[(3-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cccc(Cn2cc3c(N)nc(-c4ccsn4)nc3n2)c1
InChIInChI=1S/C16H14N6S/c1-10-3-2-4-11(7-10)8-22-9-12-14(17)18-16(19-15(12)20-22)13-5-6-23-21-13/h2-7,9H,8H2,1H3,(H2,17,18,19,20)
InChIKeyXCADTDINRZIVIN-UHFFFAOYSA-N
XLogP2.89
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[(3-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 146268692) is 2-[(3-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1cccc(Cn2cc3c(N)nc(-c4ccsn4)nc3n2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XCADTDINRZIVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S/c1-10-3-2-4-11(7-10)8-22-9-12-14(17)18-16(19-15(12)20-22)13-5-6-23-21-13/h2-7,9H,8H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-[(3-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
2-[(3-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 322.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146268692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).