1-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine

C13H19N9S — CID 56900287

IUPAC1-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCc1nc(NCCSc2nnnn2C)c2cnn(C)c2n1
InChIInChI=1S/C13H19N9S/c1-4-5-10-16-11(9-8-15-21(2)12(9)17-10)14-6-7-23-13-18-19-20-22(13)3/h8H,4-7H2,1-3H3,(H,14,16,17)
InChIKeyKJLJTJMLLCQLMP-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.04
Rot. Bonds7

About 1-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine

1-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 56900287) has the molecular formula C13H19N9S and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID56900287
Molecular FormulaC13H19N9S
Molecular Weight333.43 g/mol
Exact Mass333.15
IUPAC Name1-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCc1nc(NCCSc2nnnn2C)c2cnn(C)c2n1
InChIInChI=1S/C13H19N9S/c1-4-5-10-16-11(9-8-15-21(2)12(9)17-10)14-6-7-23-13-18-19-20-22(13)3/h8H,4-7H2,1-3H3,(H,14,16,17)
InChIKeyKJLJTJMLLCQLMP-UHFFFAOYSA-N
XLogP1.04
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine (CID 56900287) is 1-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine is CCCc1nc(NCCSc2nnnn2C)c2cnn(C)c2n1.
What is the InChIKey of 1-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KJLJTJMLLCQLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N9S/c1-4-5-10-16-11(9-8-15-21(2)12(9)17-10)14-6-7-23-13-18-19-20-22(13)3/h8H,4-7H2,1-3H3,(H,14,16,17).
What are the key properties of 1-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine?
1-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 333.43 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 56900287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).