1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C33H37N5O3SSi — CID 167514016

IUPAC1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc(C(C)(C)O)n1
InChIInChI=1S/C33H37N5O3SSi/c1-8-19-37-30(39)26-22-34-31(42-7)36-29(26)38(37)28-21-23(20-27(35-28)33(5,6)40)41-43(32(2,3)4,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h8-18,20-22,40H,1,19H2,2-7H3
InChIKeyDASAJMQOCFHCKD-UHFFFAOYSA-N
MW611.84 g/mol
LogP5.05
Rot. Bonds9

About 1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 167514016) has the molecular formula C33H37N5O3SSi and a molecular weight of 611.84 g/mol. Its IUPAC name is 1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID167514016
Molecular FormulaC33H37N5O3SSi
Molecular Weight611.84 g/mol
Exact Mass611.24
IUPAC Name1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc(C(C)(C)O)n1
InChIInChI=1S/C33H37N5O3SSi/c1-8-19-37-30(39)26-22-34-31(42-7)36-29(26)38(37)28-21-23(20-27(35-28)33(5,6)40)41-43(32(2,3)4,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h8-18,20-22,40H,1,19H2,2-7H3
InChIKeyDASAJMQOCFHCKD-UHFFFAOYSA-N
XLogP5.05
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.84
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 167514016) is 1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(SC)nc2n1-c1cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc(C(C)(C)O)n1.
What is the InChIKey of 1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is DASAJMQOCFHCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3SSi/c1-8-19-37-30(39)26-22-34-31(42-7)36-29(26)38(37)28-21-23(20-27(35-28)33(5,6)40)41-43(32(2,3)4,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h8-18,20-22,40H,1,19H2,2-7H3.
What are the key properties of 1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 611.84 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 167514016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).