ethyl 2-[4-[[7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

C21H28N6O2 — CID 155280569

IUPACethyl 2-[4-[[7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Nc2ncc3ccn(CCC4CCCCC4)c3n2)cn1
InChIInChI=1S/C21H28N6O2/c1-2-29-19(28)15-27-14-18(13-23-27)24-21-22-12-17-9-11-26(20(17)25-21)10-8-16-6-4-3-5-7-16/h9,11-14,16H,2-8,10,15H2,1H3,(H,22,24,25)
InChIKeyFNTMZDFGABIUOJ-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.90
Rot. Bonds8

About ethyl 2-[4-[[7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

ethyl 2-[4-[[7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (PubChem CID 155280569) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is ethyl 2-[4-[[7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
PubChem CID155280569
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Nameethyl 2-[4-[[7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Nc2ncc3ccn(CCC4CCCCC4)c3n2)cn1
InChIInChI=1S/C21H28N6O2/c1-2-29-19(28)15-27-14-18(13-23-27)24-21-22-12-17-9-11-26(20(17)25-21)10-8-16-6-4-3-5-7-16/h9,11-14,16H,2-8,10,15H2,1H3,(H,22,24,25)
InChIKeyFNTMZDFGABIUOJ-UHFFFAOYSA-N
XLogP3.90
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[[7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (CID 155280569) is ethyl 2-[4-[[7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(Nc2ncc3ccn(CCC4CCCCC4)c3n2)cn1.
What is the InChIKey of ethyl 2-[4-[[7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The InChIKey is FNTMZDFGABIUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-2-29-19(28)15-27-14-18(13-23-27)24-21-22-12-17-9-11-26(20(17)25-21)10-8-16-6-4-3-5-7-16/h9,11-14,16H,2-8,10,15H2,1H3,(H,22,24,25).
What are the key properties of ethyl 2-[4-[[7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
ethyl 2-[4-[[7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate has a molecular weight of 396.50 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 155280569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).