tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane

C40H40ClN5O3SSi — CID 22710167

IUPACtert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCC1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ncc(-c2ccncc2)cn1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H40ClN5O3SSi/c1-40(2,3)51(37-10-6-4-7-11-37,38-12-8-5-9-13-38)49-29-35-28-45(50(47,48)36-17-15-31-24-34(41)16-14-32(31)25-36)22-23-46(35)39-43-26-33(27-44-39)30-18-20-42-21-19-30/h4-21,24-27,35H,22-23,28-29H2,1-3H3
InChIKeyPSIGKRIBKGDNGX-UHFFFAOYSA-N
MW734.40 g/mol
LogP6.80
Rot. Bonds9

About tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane

tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane (PubChem CID 22710167) has the molecular formula C40H40ClN5O3SSi and a molecular weight of 734.40 g/mol. Its IUPAC name is tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane
PubChem CID22710167
Molecular FormulaC40H40ClN5O3SSi
Molecular Weight734.40 g/mol
Exact Mass733.23
IUPAC Nametert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCC1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ncc(-c2ccncc2)cn1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H40ClN5O3SSi/c1-40(2,3)51(37-10-6-4-7-11-37,38-12-8-5-9-13-38)49-29-35-28-45(50(47,48)36-17-15-31-24-34(41)16-14-32(31)25-36)22-23-46(35)39-43-26-33(27-44-39)30-18-20-42-21-19-30/h4-21,24-27,35H,22-23,28-29H2,1-3H3
InChIKeyPSIGKRIBKGDNGX-UHFFFAOYSA-N
XLogP6.80
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.40
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(5-bromopyrimidin-2-yl)-4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 22710289
methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate
CID 139831565
(5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone
CID 139831497
methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate
CID 22709520
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate
CID 18628935
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate
CID 22710704
4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-3-ylbenzoyl)piperazine-2-carboxamide;hydrochloride
CID 22709993
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone;hydrochloride
CID 22711019
[(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 12964134
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[5-(3-fluoro-4-pyridinyl)pyrimidin-2-yl]methanone
CID 22709919

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane (CID 22710167) is tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane is CC(C)(C)[Si](OCC1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ncc(-c2ccncc2)cn1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane?
The InChIKey is PSIGKRIBKGDNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40ClN5O3SSi/c1-40(2,3)51(37-10-6-4-7-11-37,38-12-8-5-9-13-38)49-29-35-28-45(50(47,48)36-17-15-31-24-34(41)16-14-32(31)25-36)22-23-46(35)39-43-26-33(27-44-39)30-18-20-42-21-19-30/h4-21,24-27,35H,22-23,28-29H2,1-3H3.
What are the key properties of tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane?
tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane has a molecular weight of 734.40 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 22710167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).