tert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate

C33H49ClN4O4Si — CID 146744548

IUPACtert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate
SMILESCc1cc(-c2nc(Cl)nc3c2ccn3CCO[Si](C)(C)C(C)(C)C)ccc1OCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H49ClN4O4Si/c1-23-22-25(10-11-27(23)40-20-15-24-12-16-38(17-13-24)31(39)42-32(2,3)4)28-26-14-18-37(29(26)36-30(34)35-28)19-21-41-43(8,9)33(5,6)7/h10-11,14,18,22,24H,12-13,15-17,19-21H2,1-9H3
InChIKeyRLTAGFROEKQMEB-UHFFFAOYSA-N
MW629.32 g/mol
LogP8.50
Rot. Bonds9

About tert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate (PubChem CID 146744548) has the molecular formula C33H49ClN4O4Si and a molecular weight of 629.32 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate
PubChem CID146744548
Molecular FormulaC33H49ClN4O4Si
Molecular Weight629.32 g/mol
Exact Mass628.32
IUPAC Nametert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate
SMILESCc1cc(-c2nc(Cl)nc3c2ccn3CCO[Si](C)(C)C(C)(C)C)ccc1OCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H49ClN4O4Si/c1-23-22-25(10-11-27(23)40-20-15-24-12-16-38(17-13-24)31(39)42-32(2,3)4)28-26-14-18-37(29(26)36-30(34)35-28)19-21-41-43(8,9)33(5,6)7/h10-11,14,18,22,24H,12-13,15-17,19-21H2,1-9H3
InChIKeyRLTAGFROEKQMEB-UHFFFAOYSA-N
XLogP8.50
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.32
LogP ≤ 58.50
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

tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate
CID 118053087
tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053060
tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethoxy]piperidine-1-carboxylate
CID 118053159
tert-butyl 4-[2-[[5-[2-cyano-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053114
4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
CID 157196817
4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 118053222
tert-butyl 4-[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate
CID 70958527
4-[3-methyl-4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 118053265
tert-butyl 4-[2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]ethyl]piperidine-1-carboxylate
CID 153397556
tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 58285323
tert-butyl 4-[2-(5-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71630074
tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053112

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate (CID 146744548) is tert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate is Cc1cc(-c2nc(Cl)nc3c2ccn3CCO[Si](C)(C)C(C)(C)C)ccc1OCCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is RLTAGFROEKQMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49ClN4O4Si/c1-23-22-25(10-11-27(23)40-20-15-24-12-16-38(17-13-24)31(39)42-32(2,3)4)28-26-14-18-37(29(26)36-30(34)35-28)19-21-41-43(8,9)33(5,6)7/h10-11,14,18,22,24H,12-13,15-17,19-21H2,1-9H3.
What are the key properties of tert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 629.32 g/mol, XLogP of 8.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 146744548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).