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

C15H17N5O4S2 — CID 170573107

IUPAC1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfonyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(S(C)(=O)=O)nc2n1-c1nc(C(C)(C)O)cs1
InChIInChI=1S/C15H17N5O4S2/c1-5-6-19-12(21)9-7-16-13(26(4,23)24)18-11(9)20(19)14-17-10(8-25-14)15(2,3)22/h5,7-8,22H,1,6H2,2-4H3
InChIKeyTXIQRYCPJGGTIG-UHFFFAOYSA-N
MW395.47 g/mol
LogP0.86
Rot. Bonds5

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

1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfonyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170573107) has the molecular formula C15H17N5O4S2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfonyl-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-methylsulfonyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID170573107
Molecular FormulaC15H17N5O4S2
Molecular Weight395.47 g/mol
Exact Mass395.07
IUPAC Name1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfonyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(S(C)(=O)=O)nc2n1-c1nc(C(C)(C)O)cs1
InChIInChI=1S/C15H17N5O4S2/c1-5-6-19-12(21)9-7-16-13(26(4,23)24)18-11(9)20(19)14-17-10(8-25-14)15(2,3)22/h5,7-8,22H,1,6H2,2-4H3
InChIKeyTXIQRYCPJGGTIG-UHFFFAOYSA-N
XLogP0.86
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfonyl-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-methylsulfonyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 170573107) is 1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(S(C)(=O)=O)nc2n1-c1nc(C(C)(C)O)cs1.
What is the InChIKey of 1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfonyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is TXIQRYCPJGGTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4S2/c1-5-6-19-12(21)9-7-16-13(26(4,23)24)18-11(9)20(19)14-17-10(8-25-14)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-methylsulfonyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfonyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 395.47 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfonyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170573107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).