benzyl 4-[3-fluoro-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate

C30H40FN7O3Si — CID 67054994

IUPACbenzyl 4-[3-fluoro-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)CN4CCN(C(=O)OCc5ccccc5)CC4)c3)ncnc21
InChIInChI=1S/C30H40FN7O3Si/c1-42(2,3)16-15-40-23-37-10-9-27-28(32-22-33-29(27)37)25-18-34-38(19-25)26(17-31)20-35-11-13-36(14-12-35)30(39)41-21-24-7-5-4-6-8-24/h4-10,18-19,22,26H,11-17,20-21,23H2,1-3H3
InChIKeyZGXAIKWKMPPPSX-UHFFFAOYSA-N
MW593.78 g/mol
LogP5.07
Rot. Bonds12

About benzyl 4-[3-fluoro-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate

benzyl 4-[3-fluoro-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate (PubChem CID 67054994) has the molecular formula C30H40FN7O3Si and a molecular weight of 593.78 g/mol. Its IUPAC name is benzyl 4-[3-fluoro-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-fluoro-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate
PubChem CID67054994
Molecular FormulaC30H40FN7O3Si
Molecular Weight593.78 g/mol
Exact Mass593.29
IUPAC Namebenzyl 4-[3-fluoro-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)CN4CCN(C(=O)OCc5ccccc5)CC4)c3)ncnc21
InChIInChI=1S/C30H40FN7O3Si/c1-42(2,3)16-15-40-23-37-10-9-27-28(32-22-33-29(27)37)25-18-34-38(19-25)26(17-31)20-35-11-13-36(14-12-35)30(39)41-21-24-7-5-4-6-8-24/h4-10,18-19,22,26H,11-17,20-21,23H2,1-3H3
InChIKeyZGXAIKWKMPPPSX-UHFFFAOYSA-N
XLogP5.07
TPSA90.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.78
LogP ≤ 55.07
H-Bond Donors ≤ 50
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'}

Analyze benzyl 4-[3-fluoro-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate with MolForge

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Related Compounds

7-[[2-(3-Fluoro-2-pyridinyl)imidazol-1-yl]methyl]-2-methyl-8-(2-phenylmethoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11419380
7-[[2-(3-Fluoro-2-pyridinyl)imidazol-1-yl]methyl]-2-methyl-8-(3-phenylmethoxypropyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11431027
US9999619, Example 389
CID 53379453
US9999619, Example 393
CID 53379455
US9999619, Example 394
CID 53379456
US9999619, Example 395
CID 53379567
(4S)-3-[3-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-(5-fluoro-2-pyridinyl)-1,3-oxazolidin-2-one
CID 67034234
(4S)-3-[3-[3-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-(5-fluoro-2-pyridinyl)-1,3-oxazolidin-2-one
CID 67034396
benzyl N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]carbamate
CID 118537205
benzyl (2-(2-methyl-8,9-dihydropyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl)-2-oxoethyl)carbamate
CID 73168968
3-[4-Amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 20794226
tert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 23548222

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-fluoro-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-fluoro-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate (CID 67054994) is benzyl 4-[3-fluoro-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-fluoro-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-fluoro-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)CN4CCN(C(=O)OCc5ccccc5)CC4)c3)ncnc21.
What is the InChIKey of benzyl 4-[3-fluoro-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate?
The InChIKey is ZGXAIKWKMPPPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN7O3Si/c1-42(2,3)16-15-40-23-37-10-9-27-28(32-22-33-29(27)37)25-18-34-38(19-25)26(17-31)20-35-11-13-36(14-12-35)30(39)41-21-24-7-5-4-6-8-24/h4-10,18-19,22,26H,11-17,20-21,23H2,1-3H3.
What are the key properties of benzyl 4-[3-fluoro-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate?
benzyl 4-[3-fluoro-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate has a molecular weight of 593.78 g/mol, XLogP of 5.07, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-fluoro-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 67054994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).