1-[2-methylsulfonyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one

C26H36N4O4SSi — CID 171546642

IUPAC1-[2-methylsulfonyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESCC(C)[Si](C#Cc1cc(N2C(=O)OCC23CCCC3)nc2nc(S(C)(=O)=O)ncc12)(C(C)C)C(C)C
InChIInChI=1S/C26H36N4O4SSi/c1-17(2)36(18(3)4,19(5)6)13-10-20-14-22(30-25(31)34-16-26(30)11-8-9-12-26)28-23-21(20)15-27-24(29-23)35(7,32)33/h14-15,17-19H,8-9,11-12,16H2,1-7H3
InChIKeyHXKZUDUDZRJSST-UHFFFAOYSA-N
MW528.75 g/mol
LogP5.27
Rot. Bonds5

About 1-[2-methylsulfonyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one

1-[2-methylsulfonyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one (PubChem CID 171546642) has the molecular formula C26H36N4O4SSi and a molecular weight of 528.75 g/mol. Its IUPAC name is 1-[2-methylsulfonyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name1-[2-methylsulfonyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
PubChem CID171546642
Molecular FormulaC26H36N4O4SSi
Molecular Weight528.75 g/mol
Exact Mass528.22
IUPAC Name1-[2-methylsulfonyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESCC(C)[Si](C#Cc1cc(N2C(=O)OCC23CCCC3)nc2nc(S(C)(=O)=O)ncc12)(C(C)C)C(C)C
InChIInChI=1S/C26H36N4O4SSi/c1-17(2)36(18(3)4,19(5)6)13-10-20-14-22(30-25(31)34-16-26(30)11-8-9-12-26)28-23-21(20)15-27-24(29-23)35(7,32)33/h14-15,17-19H,8-9,11-12,16H2,1-7H3
InChIKeyHXKZUDUDZRJSST-UHFFFAOYSA-N
XLogP5.27
TPSA102.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.75
LogP ≤ 55.27
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 1-[2-methylsulfonyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The IUPAC name of 1-[2-methylsulfonyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one (CID 171546642) is 1-[2-methylsulfonyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one.
What is the SMILES notation for 1-[2-methylsulfonyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The canonical SMILES for 1-[2-methylsulfonyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one is CC(C)[Si](C#Cc1cc(N2C(=O)OCC23CCCC3)nc2nc(S(C)(=O)=O)ncc12)(C(C)C)C(C)C.
What is the InChIKey of 1-[2-methylsulfonyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The InChIKey is HXKZUDUDZRJSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4SSi/c1-17(2)36(18(3)4,19(5)6)13-10-20-14-22(30-25(31)34-16-26(30)11-8-9-12-26)28-23-21(20)15-27-24(29-23)35(7,32)33/h14-15,17-19H,8-9,11-12,16H2,1-7H3.
What are the key properties of 1-[2-methylsulfonyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
1-[2-methylsulfonyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one has a molecular weight of 528.75 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methylsulfonyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one is sourced from PubChem (CID 171546642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).