2-(2-methylsulfanyl-7-phenoxypyrido[2,3-d]pyrimidin-5-yl)ethynyl-tri(propan-2-yl)silane

C25H31N3OSSi — CID 171546629

IUPAC2-(2-methylsulfanyl-7-phenoxypyrido[2,3-d]pyrimidin-5-yl)ethynyl-tri(propan-2-yl)silane
SMILESCSc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(Oc3ccccc3)nc2n1
InChIInChI=1S/C25H31N3OSSi/c1-17(2)31(18(3)4,19(5)6)14-13-20-15-23(29-21-11-9-8-10-12-21)27-24-22(20)16-26-25(28-24)30-7/h8-12,15-19H,1-7H3
InChIKeyGADHYZXCILAWIF-UHFFFAOYSA-N
MW449.70 g/mol
LogP7.11
Rot. Bonds6

About 2-(2-methylsulfanyl-7-phenoxypyrido[2,3-d]pyrimidin-5-yl)ethynyl-tri(propan-2-yl)silane

2-(2-methylsulfanyl-7-phenoxypyrido[2,3-d]pyrimidin-5-yl)ethynyl-tri(propan-2-yl)silane (PubChem CID 171546629) has the molecular formula C25H31N3OSSi and a molecular weight of 449.70 g/mol. Its IUPAC name is 2-(2-methylsulfanyl-7-phenoxypyrido[2,3-d]pyrimidin-5-yl)ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-(2-methylsulfanyl-7-phenoxypyrido[2,3-d]pyrimidin-5-yl)ethynyl-tri(propan-2-yl)silane
PubChem CID171546629
Molecular FormulaC25H31N3OSSi
Molecular Weight449.70 g/mol
Exact Mass449.20
IUPAC Name2-(2-methylsulfanyl-7-phenoxypyrido[2,3-d]pyrimidin-5-yl)ethynyl-tri(propan-2-yl)silane
SMILESCSc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(Oc3ccccc3)nc2n1
InChIInChI=1S/C25H31N3OSSi/c1-17(2)31(18(3)4,19(5)6)14-13-20-15-23(29-21-11-9-8-10-12-21)27-24-22(20)16-26-25(28-24)30-7/h8-12,15-19H,1-7H3
InChIKeyGADHYZXCILAWIF-UHFFFAOYSA-N
XLogP7.11
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.70
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-methylsulfanyl-7-phenoxypyrido[2,3-d]pyrimidin-5-yl)ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-(2-methylsulfanyl-7-phenoxypyrido[2,3-d]pyrimidin-5-yl)ethynyl-tri(propan-2-yl)silane (CID 171546629) is 2-(2-methylsulfanyl-7-phenoxypyrido[2,3-d]pyrimidin-5-yl)ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-(2-methylsulfanyl-7-phenoxypyrido[2,3-d]pyrimidin-5-yl)ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-(2-methylsulfanyl-7-phenoxypyrido[2,3-d]pyrimidin-5-yl)ethynyl-tri(propan-2-yl)silane is CSc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(Oc3ccccc3)nc2n1.
What is the InChIKey of 2-(2-methylsulfanyl-7-phenoxypyrido[2,3-d]pyrimidin-5-yl)ethynyl-tri(propan-2-yl)silane?
The InChIKey is GADHYZXCILAWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OSSi/c1-17(2)31(18(3)4,19(5)6)14-13-20-15-23(29-21-11-9-8-10-12-21)27-24-22(20)16-26-25(28-24)30-7/h8-12,15-19H,1-7H3.
What are the key properties of 2-(2-methylsulfanyl-7-phenoxypyrido[2,3-d]pyrimidin-5-yl)ethynyl-tri(propan-2-yl)silane?
2-(2-methylsulfanyl-7-phenoxypyrido[2,3-d]pyrimidin-5-yl)ethynyl-tri(propan-2-yl)silane has a molecular weight of 449.70 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanyl-7-phenoxypyrido[2,3-d]pyrimidin-5-yl)ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 171546629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).