2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-3-one

C15H17N5O2S — CID 138537161

IUPAC2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(=S)[nH]c2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C15H17N5O2S/c1-4-19-13(21)9-8-16-14(23)18-12(9)20(19)11-7-5-6-10(17-11)15(2,3)22/h5-8,22H,4H2,1-3H3,(H,16,18,23)
InChIKeyZJWCSOZCKOQHJT-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.89
Rot. Bonds3

About 2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-3-one

2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537161) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138537161
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(=S)[nH]c2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C15H17N5O2S/c1-4-19-13(21)9-8-16-14(23)18-12(9)20(19)11-7-5-6-10(17-11)15(2,3)22/h5-8,22H,4H2,1-3H3,(H,16,18,23)
InChIKeyZJWCSOZCKOQHJT-UHFFFAOYSA-N
XLogP1.89
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 138536330
2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138523103
6-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 138536418
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
CID 151178724
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(2H-isoindol-5-ylamino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 175023937
1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one
CID 138538049
6-[3-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 153338790
2-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]propan-2-ol
CID 170257240
6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydron;chloride
CID 146565998
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-(3-methylcyclohexyl)piperidin-4-yl]amino]-2-propylpyrazolo[3,4-d]pyrimidin-3-one
CID 166976084
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 138535896
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536565

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-3-one (CID 138537161) is 2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-3-one is CCn1c(=O)c2cnc(=S)[nH]c2n1-c1cccc(C(C)(C)O)n1.
What is the InChIKey of 2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is ZJWCSOZCKOQHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-4-19-13(21)9-8-16-14(23)18-12(9)20(19)11-7-5-6-10(17-11)15(2,3)22/h5-8,22H,4H2,1-3H3,(H,16,18,23).
What are the key properties of 2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-3-one?
2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 331.40 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).