1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C15H15N9S — CID 56910147

IUPAC1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCCSc3cn[nH]n3)nc(-c3cccnc3)nc21
InChIInChI=1S/C15H15N9S/c1-24-15-11(8-19-24)14(17-5-6-25-12-9-18-23-22-12)20-13(21-15)10-3-2-4-16-7-10/h2-4,7-9H,5-6H2,1H3,(H,17,20,21)(H,18,22,23)
InChIKeyCOGALPGWOUDUST-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.75
Rot. Bonds6

About 1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 56910147) has the molecular formula C15H15N9S and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID56910147
Molecular FormulaC15H15N9S
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC Name1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCCSc3cn[nH]n3)nc(-c3cccnc3)nc21
InChIInChI=1S/C15H15N9S/c1-24-15-11(8-19-24)14(17-5-6-25-12-9-18-23-22-12)20-13(21-15)10-3-2-4-16-7-10/h2-4,7-9H,5-6H2,1H3,(H,17,20,21)(H,18,22,23)
InChIKeyCOGALPGWOUDUST-UHFFFAOYSA-N
XLogP1.75
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 56910147) is 1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cn1ncc2c(NCCSc3cn[nH]n3)nc(-c3cccnc3)nc21.
What is the InChIKey of 1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is COGALPGWOUDUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N9S/c1-24-15-11(8-19-24)14(17-5-6-25-12-9-18-23-22-12)20-13(21-15)10-3-2-4-16-7-10/h2-4,7-9H,5-6H2,1H3,(H,17,20,21)(H,18,22,23).
What are the key properties of 1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 353.42 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 56910147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).