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

C30H40FN7O3Si — CID 67054988

IUPACbenzyl 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(CC(CF)N4CCN(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)20-26(17-31)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
InChIKeyYQMRSSXPXKHPCH-UHFFFAOYSA-N
MW593.78 g/mol
LogP4.90
Rot. Bonds12

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

benzyl 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate (PubChem CID 67054988) has the molecular formula C30H40FN7O3Si and a molecular weight of 593.78 g/mol. Its IUPAC name is benzyl 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate
PubChem CID67054988
Molecular FormulaC30H40FN7O3Si
Molecular Weight593.78 g/mol
Exact Mass593.29
IUPAC Namebenzyl 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(CC(CF)N4CCN(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)20-26(17-31)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
InChIKeyYQMRSSXPXKHPCH-UHFFFAOYSA-N
XLogP4.90
TPSA90.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.78
LogP ≤ 54.90
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate (CID 67054988) is benzyl 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(CC(CF)N4CCN(C(=O)OCc5ccccc5)CC4)c3)ncnc21.
What is the InChIKey of benzyl 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate?
The InChIKey is YQMRSSXPXKHPCH-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)20-26(17-31)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-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate?
benzyl 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate has a molecular weight of 593.78 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67054988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).