2-methylsulfonyl-8-(oxan-4-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one

C24H35N3O4SSi — CID 171546741

IUPAC2-methylsulfonyl-8-(oxan-4-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)[Si](C#Cc1cc(=O)n(C2CCOCC2)c2nc(S(C)(=O)=O)ncc12)(C(C)C)C(C)C
InChIInChI=1S/C24H35N3O4SSi/c1-16(2)33(17(3)4,18(5)6)13-10-19-14-22(28)27(20-8-11-31-12-9-20)23-21(19)15-25-24(26-23)32(7,29)30/h14-18,20H,8-9,11-12H2,1-7H3
InChIKeyLDIOYONPVJCLMR-UHFFFAOYSA-N
MW489.71 g/mol
LogP4.12
Rot. Bonds5

About 2-methylsulfonyl-8-(oxan-4-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one

2-methylsulfonyl-8-(oxan-4-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171546741) has the molecular formula C24H35N3O4SSi and a molecular weight of 489.71 g/mol. Its IUPAC name is 2-methylsulfonyl-8-(oxan-4-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methylsulfonyl-8-(oxan-4-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID171546741
Molecular FormulaC24H35N3O4SSi
Molecular Weight489.71 g/mol
Exact Mass489.21
IUPAC Name2-methylsulfonyl-8-(oxan-4-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)[Si](C#Cc1cc(=O)n(C2CCOCC2)c2nc(S(C)(=O)=O)ncc12)(C(C)C)C(C)C
InChIInChI=1S/C24H35N3O4SSi/c1-16(2)33(17(3)4,18(5)6)13-10-19-14-22(28)27(20-8-11-31-12-9-20)23-21(19)15-25-24(26-23)32(7,29)30/h14-18,20H,8-9,11-12H2,1-7H3
InChIKeyLDIOYONPVJCLMR-UHFFFAOYSA-N
XLogP4.12
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.71
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-8-(oxan-4-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-methylsulfonyl-8-(oxan-4-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (CID 171546741) is 2-methylsulfonyl-8-(oxan-4-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-methylsulfonyl-8-(oxan-4-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methylsulfonyl-8-(oxan-4-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is CC(C)[Si](C#Cc1cc(=O)n(C2CCOCC2)c2nc(S(C)(=O)=O)ncc12)(C(C)C)C(C)C.
What is the InChIKey of 2-methylsulfonyl-8-(oxan-4-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is LDIOYONPVJCLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4SSi/c1-16(2)33(17(3)4,18(5)6)13-10-19-14-22(28)27(20-8-11-31-12-9-20)23-21(19)15-25-24(26-23)32(7,29)30/h14-18,20H,8-9,11-12H2,1-7H3.
What are the key properties of 2-methylsulfonyl-8-(oxan-4-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?
2-methylsulfonyl-8-(oxan-4-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 489.71 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-8-(oxan-4-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171546741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).