1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C15H17N5O2S2 — CID 170327026

IUPAC1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1nc(C(C)(C)O)cs1
InChIInChI=1S/C15H17N5O2S2/c1-5-6-19-12(21)9-7-16-13(23-4)18-11(9)20(19)14-17-10(8-24-14)15(2,3)22/h5,7-8,22H,1,6H2,2-4H3
InChIKeyULYCYKPBQGTVIG-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.17
Rot. Bonds5

About 1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170327026) has the molecular formula C15H17N5O2S2 and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID170327026
Molecular FormulaC15H17N5O2S2
Molecular Weight363.47 g/mol
Exact Mass363.08
IUPAC Name1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1nc(C(C)(C)O)cs1
InChIInChI=1S/C15H17N5O2S2/c1-5-6-19-12(21)9-7-16-13(23-4)18-11(9)20(19)14-17-10(8-24-14)15(2,3)22/h5,7-8,22H,1,6H2,2-4H3
InChIKeyULYCYKPBQGTVIG-UHFFFAOYSA-N
XLogP2.17
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 155193477
1-(4-Tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 155193399
1-(4-Tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
CID 155193402
1-(4-Tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
CID 155193404
1-[4-(2-Hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfonyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170573107
1-(4-Tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170573141

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 170327026) is 1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(SC)nc2n1-c1nc(C(C)(C)O)cs1.
What is the InChIKey of 1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is ULYCYKPBQGTVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S2/c1-5-6-19-12(21)9-7-16-13(23-4)18-11(9)20(19)14-17-10(8-24-14)15(2,3)22/h5,7-8,22H,1,6H2,2-4H3.
What are the key properties of 1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 363.47 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170327026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).