tert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate

C22H38N6O3Si — CID 86666961

IUPACtert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESC[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2ncnc3c2cnn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C22H38N6O3Si/c1-16-10-17(26-21(29)31-22(2,3)4)13-27(12-16)19-18-11-25-28(20(18)24-14-23-19)15-30-8-9-32(5,6)7/h11,14,16-17H,8-10,12-13,15H2,1-7H3,(H,26,29)/t16-,17+/m0/s1
InChIKeyLSNSZIZQPDSVQU-DLBZAZTESA-N
MW462.67 g/mol
LogP3.88
Rot. Bonds7

About tert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate (PubChem CID 86666961) has the molecular formula C22H38N6O3Si and a molecular weight of 462.67 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
PubChem CID86666961
Molecular FormulaC22H38N6O3Si
Molecular Weight462.67 g/mol
Exact Mass462.28
IUPAC Nametert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESC[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2ncnc3c2cnn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C22H38N6O3Si/c1-16-10-17(26-21(29)31-22(2,3)4)13-27(12-16)19-18-11-25-28(20(18)24-14-23-19)15-30-8-9-32(5,6)7/h11,14,16-17H,8-10,12-13,15H2,1-7H3,(H,26,29)/t16-,17+/m0/s1
InChIKeyLSNSZIZQPDSVQU-DLBZAZTESA-N
XLogP3.88
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.67
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R,5S)-1-(8-cyanopyrido[4,3-d]pyrimidin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129240762
tert-butyl N-[(3R)-1-[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrazin-2-yl]piperidin-3-yl]carbamate
CID 172624063
tert-butyl N-[1-(3-amino-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 58386783
tert-butyl N-[1-(5-methoxypyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146316866
tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
CID 66851624
tert-butyl N-[(3R,5S)-1-(5-cyanopyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329316
tert-butyl N-[(3R,5S)-1-(8-methoxy-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329112
tert-butyl N-[1-(2,5-difluorophenyl)-5-methylpiperidin-3-yl]carbamate
CID 112544579
tert-butyl N-[8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 175800265
tert-butyl N-[(1R,3S)-3-[[2-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate
CID 171431612
tert-butyl N-(5-methyl-1-thiophen-3-ylpiperidin-3-yl)carbamate
CID 112544558
tert-butyl N-[1-(8-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129276893

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate (CID 86666961) is tert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate is C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2ncnc3c2cnn3COCC[Si](C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is LSNSZIZQPDSVQU-DLBZAZTESA-N. The full InChI is InChI=1S/C22H38N6O3Si/c1-16-10-17(26-21(29)31-22(2,3)4)13-27(12-16)19-18-11-25-28(20(18)24-14-23-19)15-30-8-9-32(5,6)7/h11,14,16-17H,8-10,12-13,15H2,1-7H3,(H,26,29)/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 462.67 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 86666961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).