4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid

C21H34N4O3Si — CID 174107603

IUPAC4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid
SMILESC[Si](C)(C)CCOCn1ccc2cnc(N3CCC(CCCC(=O)O)CC3)nc21
InChIInChI=1S/C21H34N4O3Si/c1-29(2,3)14-13-28-16-25-12-9-18-15-22-21(23-20(18)25)24-10-7-17(8-11-24)5-4-6-19(26)27/h9,12,15,17H,4-8,10-11,13-14,16H2,1-3H3,(H,26,27)
InChIKeyYKHJHIDQVLGSCZ-UHFFFAOYSA-N
MW418.61 g/mol
LogP4.21
Rot. Bonds10

About 4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid

4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid (PubChem CID 174107603) has the molecular formula C21H34N4O3Si and a molecular weight of 418.61 g/mol. Its IUPAC name is 4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid
PubChem CID174107603
Molecular FormulaC21H34N4O3Si
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC Name4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid
SMILESC[Si](C)(C)CCOCn1ccc2cnc(N3CCC(CCCC(=O)O)CC3)nc21
InChIInChI=1S/C21H34N4O3Si/c1-29(2,3)14-13-28-16-25-12-9-18-15-22-21(23-20(18)25)24-10-7-17(8-11-24)5-4-6-19(26)27/h9,12,15,17H,4-8,10-11,13-14,16H2,1-3H3,(H,26,27)
InChIKeyYKHJHIDQVLGSCZ-UHFFFAOYSA-N
XLogP4.21
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[1-(5-acetyl-4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid
CID 137335528
trimethyl-[2-(pyrrolo[2,3-d]pyrimidin-7-ylmethoxy)ethyl]silane
CID 58172492
tert-butyl 4-[2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]ethyl]piperidine-1-carboxylate
CID 153397556
1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 67385825
3-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid
CID 62959980
(3R)-N-methyl-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 66765875
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid
CID 58415192
ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylate
CID 142408656
N-[8-oxo-7-(2-trimethylsilylethoxymethyl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 178122976
tert-butyl N-[5-(cyclopropylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate
CID 176892917
1-[(1R,3R)-3-aminocyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 67431269
2-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzoic acid
CID 175828417

Frequently Asked Questions

What is the IUPAC name of 4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid?
The IUPAC name of 4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid (CID 174107603) is 4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for 4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid?
The canonical SMILES for 4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid is C[Si](C)(C)CCOCn1ccc2cnc(N3CCC(CCCC(=O)O)CC3)nc21.
What is the InChIKey of 4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid?
The InChIKey is YKHJHIDQVLGSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3Si/c1-29(2,3)14-13-28-16-25-12-9-18-15-22-21(23-20(18)25)24-10-7-17(8-11-24)5-4-6-19(26)27/h9,12,15,17H,4-8,10-11,13-14,16H2,1-3H3,(H,26,27).
What are the key properties of 4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid?
4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid has a molecular weight of 418.61 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 174107603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).