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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Related Compounds

N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]methanesulfonamide
CID 171546315
1-cyclopentyl-N-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]ethane-1,2-diamine
CID 171546220
tert-butyl N-[(2S)-3-methoxy-2-[[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]amino]propyl]carbamate
CID 171546245
6-methyl-2-methylsulfanyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171547187
2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid
CID 177453222
6-methyl-2-methylsulfanyl-8-(pyridin-2-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171546923
2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
CID 141495098
tri(propan-2-yl)-[2-[5-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]ethynyl]silane
CID 169050439
2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one
CID 171547425
2-[6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
CID 172770532
2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596941
1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane
CID 162196732

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).