tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-(7-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5-methoxyphenoxy]propyl]-N-methylcarbamate

C31H47ClN4O5Si — CID 90424981

IUPACtert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-(7-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5-methoxyphenoxy]propyl]-N-methylcarbamate
SMILESCOc1cc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)cc(-c2cc(Cl)n3ncc(C(C)C)c3n2)c1
InChIInChI=1S/C31H47ClN4O5Si/c1-20(2)25-17-33-36-27(32)16-26(34-28(25)36)21-13-22(38-10)15-23(14-21)39-19-24(41-42(11,12)31(6,7)8)18-35(9)29(37)40-30(3,4)5/h13-17,20,24H,18-19H2,1-12H3
InChIKeyVCIPPIWHQCNNMV-UHFFFAOYSA-N
MW619.28 g/mol
LogP7.82
Rot. Bonds10

About tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-(7-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5-methoxyphenoxy]propyl]-N-methylcarbamate

tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-(7-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5-methoxyphenoxy]propyl]-N-methylcarbamate (PubChem CID 90424981) has the molecular formula C31H47ClN4O5Si and a molecular weight of 619.28 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-(7-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5-methoxyphenoxy]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-(7-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5-methoxyphenoxy]propyl]-N-methylcarbamate
PubChem CID90424981
Molecular FormulaC31H47ClN4O5Si
Molecular Weight619.28 g/mol
Exact Mass618.30
IUPAC Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-(7-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5-methoxyphenoxy]propyl]-N-methylcarbamate
SMILESCOc1cc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)cc(-c2cc(Cl)n3ncc(C(C)C)c3n2)c1
InChIInChI=1S/C31H47ClN4O5Si/c1-20(2)25-17-33-36-27(32)16-26(34-28(25)36)21-13-22(38-10)15-23(14-21)39-19-24(41-42(11,12)31(6,7)8)18-35(9)29(37)40-30(3,4)5/h13-17,20,24H,18-19H2,1-12H3
InChIKeyVCIPPIWHQCNNMV-UHFFFAOYSA-N
XLogP7.82
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.28
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-(7-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5-methoxyphenoxy]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-(7-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5-methoxyphenoxy]propyl]-N-methylcarbamate (CID 90424981) is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-(7-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5-methoxyphenoxy]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-(7-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5-methoxyphenoxy]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-(7-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5-methoxyphenoxy]propyl]-N-methylcarbamate is COc1cc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)cc(-c2cc(Cl)n3ncc(C(C)C)c3n2)c1.
What is the InChIKey of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-(7-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5-methoxyphenoxy]propyl]-N-methylcarbamate?
The InChIKey is VCIPPIWHQCNNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47ClN4O5Si/c1-20(2)25-17-33-36-27(32)16-26(34-28(25)36)21-13-22(38-10)15-23(14-21)39-19-24(41-42(11,12)31(6,7)8)18-35(9)29(37)40-30(3,4)5/h13-17,20,24H,18-19H2,1-12H3.
What are the key properties of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-(7-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5-methoxyphenoxy]propyl]-N-methylcarbamate?
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-(7-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5-methoxyphenoxy]propyl]-N-methylcarbamate has a molecular weight of 619.28 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-(7-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5-methoxyphenoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 90424981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).