1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one

C15H17N5O2S — CID 151178724

IUPAC1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(C)n(-c3cccc(C(C)(C)O)n3)c2n1
InChIInChI=1S/C15H17N5O2S/c1-15(2,22)10-6-5-7-11(17-10)20-12-9(13(21)19(20)3)8-16-14(18-12)23-4/h5-8,22H,1-4H3
InChIKeyNDVGYRZLIBWPEV-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.46
Rot. Bonds3

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 151178724) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID151178724
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(C)n(-c3cccc(C(C)(C)O)n3)c2n1
InChIInChI=1S/C15H17N5O2S/c1-15(2,22)10-6-5-7-11(17-10)20-12-9(13(21)19(20)3)8-16-14(18-12)23-4/h5-8,22H,1-4H3
InChIKeyNDVGYRZLIBWPEV-UHFFFAOYSA-N
XLogP1.46
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one (CID 151178724) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one is CSc1ncc2c(=O)n(C)n(-c3cccc(C(C)(C)O)n3)c2n1.
What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is NDVGYRZLIBWPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-15(2,22)10-6-5-7-11(17-10)20-12-9(13(21)19(20)3)8-16-14(18-12)23-4/h5-8,22H,1-4H3.
What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 331.40 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 151178724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).