tert-butyl N-[[1-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl]methyl]carbamate

C29H43N7O3Si — CID 86632620

IUPACtert-butyl N-[[1-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(C(CC#N)n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)CCCC1
InChIInChI=1S/C29H43N7O3Si/c1-28(2,3)39-27(37)31-19-29(11-7-8-12-29)24(9-13-30)36-18-22(17-34-36)25-23-10-14-35(26(23)33-20-32-25)21-38-15-16-40(4,5)6/h10,14,17-18,20,24H,7-9,11-12,15-16,19,21H2,1-6H3,(H,31,37)
InChIKeyVYSPGOKPLVNEAD-UHFFFAOYSA-N
MW565.80 g/mol
LogP6.15
Rot. Bonds11

About tert-butyl N-[[1-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl]methyl]carbamate

tert-butyl N-[[1-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl]methyl]carbamate (PubChem CID 86632620) has the molecular formula C29H43N7O3Si and a molecular weight of 565.80 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl]methyl]carbamate
PubChem CID86632620
Molecular FormulaC29H43N7O3Si
Molecular Weight565.80 g/mol
Exact Mass565.32
IUPAC Nametert-butyl N-[[1-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(C(CC#N)n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)CCCC1
InChIInChI=1S/C29H43N7O3Si/c1-28(2,3)39-27(37)31-19-29(11-7-8-12-29)24(9-13-30)36-18-22(17-34-36)25-23-10-14-35(26(23)33-20-32-25)21-38-15-16-40(4,5)6/h10,14,17-18,20,24H,7-9,11-12,15-16,19,21H2,1-6H3,(H,31,37)
InChIKeyVYSPGOKPLVNEAD-UHFFFAOYSA-N
XLogP6.15
TPSA119.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.80
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl]methyl]carbamate (CID 86632620) is tert-butyl N-[[1-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(C(CC#N)n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)CCCC1.
What is the InChIKey of tert-butyl N-[[1-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl]methyl]carbamate?
The InChIKey is VYSPGOKPLVNEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O3Si/c1-28(2,3)39-27(37)31-19-29(11-7-8-12-29)24(9-13-30)36-18-22(17-34-36)25-23-10-14-35(26(23)33-20-32-25)21-38-15-16-40(4,5)6/h10,14,17-18,20,24H,7-9,11-12,15-16,19,21H2,1-6H3,(H,31,37).
What are the key properties of tert-butyl N-[[1-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl]methyl]carbamate?
tert-butyl N-[[1-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl]methyl]carbamate has a molecular weight of 565.80 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl]methyl]carbamate is sourced from PubChem (CID 86632620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).