1-(benzenesulfonyl)-4-(furan-2-yl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine

C16H13N5O3S2 — CID 155927859

IUPAC1-(benzenesulfonyl)-4-(furan-2-yl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCSc1nc(-c2ccco2)c2c(N)nn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C16H13N5O3S2/c1-25-16-18-13(11-8-5-9-24-11)12-14(17)20-21(15(12)19-16)26(22,23)10-6-3-2-4-7-10/h2-9H,1H3,(H2,17,20)
InChIKeyVXXWHQVHPUTSSU-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.63
Rot. Bonds4

About 1-(benzenesulfonyl)-4-(furan-2-yl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine

1-(benzenesulfonyl)-4-(furan-2-yl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 155927859) has the molecular formula C16H13N5O3S2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(furan-2-yl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(furan-2-yl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID155927859
Molecular FormulaC16H13N5O3S2
Molecular Weight387.45 g/mol
Exact Mass387.05
IUPAC Name1-(benzenesulfonyl)-4-(furan-2-yl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCSc1nc(-c2ccco2)c2c(N)nn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C16H13N5O3S2/c1-25-16-18-13(11-8-5-9-24-11)12-14(17)20-21(15(12)19-16)26(22,23)10-6-3-2-4-7-10/h2-9H,1H3,(H2,17,20)
InChIKeyVXXWHQVHPUTSSU-UHFFFAOYSA-N
XLogP2.63
TPSA116.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(furan-2-yl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 1-(benzenesulfonyl)-4-(furan-2-yl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine (CID 155927859) is 1-(benzenesulfonyl)-4-(furan-2-yl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(furan-2-yl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 1-(benzenesulfonyl)-4-(furan-2-yl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine is CSc1nc(-c2ccco2)c2c(N)nn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(furan-2-yl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is VXXWHQVHPUTSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S2/c1-25-16-18-13(11-8-5-9-24-11)12-14(17)20-21(15(12)19-16)26(22,23)10-6-3-2-4-7-10/h2-9H,1H3,(H2,17,20).
What are the key properties of 1-(benzenesulfonyl)-4-(furan-2-yl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine?
1-(benzenesulfonyl)-4-(furan-2-yl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 387.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(furan-2-yl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 155927859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).