tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate

C22H37N5O3Si — CID 170747040

IUPACtert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cn(COCC[Si](C)(C)C)c3ncnc(N)c23)CC1
InChIInChI=1S/C22H37N5O3Si/c1-22(2,3)30-21(28)26-9-7-16(8-10-26)17-13-27(15-29-11-12-31(4,5)6)20-18(17)19(23)24-14-25-20/h13-14,16H,7-12,15H2,1-6H3,(H2,23,24,25)
InChIKeyLNUBMTGHIWCPEC-UHFFFAOYSA-N
MW447.66 g/mol
LogP4.44
Rot. Bonds6

About tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 170747040) has the molecular formula C22H37N5O3Si and a molecular weight of 447.66 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID170747040
Molecular FormulaC22H37N5O3Si
Molecular Weight447.66 g/mol
Exact Mass447.27
IUPAC Nametert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cn(COCC[Si](C)(C)C)c3ncnc(N)c23)CC1
InChIInChI=1S/C22H37N5O3Si/c1-22(2,3)30-21(28)26-9-7-16(8-10-26)17-13-27(15-29-11-12-31(4,5)6)20-18(17)19(23)24-14-25-20/h13-14,16H,7-12,15H2,1-6H3,(H2,23,24,25)
InChIKeyLNUBMTGHIWCPEC-UHFFFAOYSA-N
XLogP4.44
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.66
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 177242977
tert-butyl 3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170746704
CID 155723039
CID 155723039
tert-butyl (3R)-3-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 140780943
tert-butyl (3S,5R)-3-methyl-5-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 177243076
tert-butyl (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 153450172
tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90420501
4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
CID 170561376
tert-butyl 4-[2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]ethyl]piperidine-1-carboxylate
CID 153397556
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 123215679
tert-butyl (2R,3R)-2-methyl-3-[3-(2-methyloxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxypyrrolidine-1-carboxylate
CID 177243257
tert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 156807329

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate (CID 170747040) is tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cn(COCC[Si](C)(C)C)c3ncnc(N)c23)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is LNUBMTGHIWCPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3Si/c1-22(2,3)30-21(28)26-9-7-16(8-10-26)17-13-27(15-29-11-12-31(4,5)6)20-18(17)19(23)24-14-25-20/h13-14,16H,7-12,15H2,1-6H3,(H2,23,24,25).
What are the key properties of tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 447.66 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170747040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).