tert-butyl-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane

C40H40N6O3SSi — CID 139831501

IUPACtert-butyl-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(c4ncc(-c5ccncc5)cn4)C(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)cc2c1
InChIInChI=1S/C40H40N6O3SSi/c1-5-30-16-17-37-32(24-30)25-38(44-37)50(47,48)45-22-23-46(39-42-26-33(27-43-39)31-18-20-41-21-19-31)34(28-45)29-49-51(40(2,3)4,35-12-8-6-9-13-35)36-14-10-7-11-15-36/h1,6-21,24-27,34,44H,22-23,28-29H2,2-4H3
InChIKeyXVBGMIJDWQCJBD-UHFFFAOYSA-N
MW712.95 g/mol
LogP5.46
Rot. Bonds9

About tert-butyl-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane

tert-butyl-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane (PubChem CID 139831501) has the molecular formula C40H40N6O3SSi and a molecular weight of 712.95 g/mol. Its IUPAC name is tert-butyl-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane
PubChem CID139831501
Molecular FormulaC40H40N6O3SSi
Molecular Weight712.95 g/mol
Exact Mass712.27
IUPAC Nametert-butyl-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(c4ncc(-c5ccncc5)cn4)C(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)cc2c1
InChIInChI=1S/C40H40N6O3SSi/c1-5-30-16-17-37-32(24-30)25-38(44-37)50(47,48)45-22-23-46(39-42-26-33(27-43-39)31-18-20-41-21-19-31)34(28-45)29-49-51(40(2,3)4,35-12-8-6-9-13-35)36-14-10-7-11-15-36/h1,6-21,24-27,34,44H,22-23,28-29H2,2-4H3
InChIKeyXVBGMIJDWQCJBD-UHFFFAOYSA-N
XLogP5.46
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.95
LogP ≤ 55.46
H-Bond Donors ≤ 51
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 tert-butyl-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane (CID 139831501) is tert-butyl-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(c4ncc(-c5ccncc5)cn4)C(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)cc2c1.
What is the InChIKey of tert-butyl-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane?
The InChIKey is XVBGMIJDWQCJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6O3SSi/c1-5-30-16-17-37-32(24-30)25-38(44-37)50(47,48)45-22-23-46(39-42-26-33(27-43-39)31-18-20-41-21-19-31)34(28-45)29-49-51(40(2,3)4,35-12-8-6-9-13-35)36-14-10-7-11-15-36/h1,6-21,24-27,34,44H,22-23,28-29H2,2-4H3.
What are the key properties of tert-butyl-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane?
tert-butyl-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane has a molecular weight of 712.95 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 139831501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).