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

C20H28N6O2 — CID 155280611

IUPACethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Nc2ncc3ccn(CC(CC)C(C)C)c3n2)cn1
InChIInChI=1S/C20H28N6O2/c1-5-15(14(3)4)11-25-8-7-16-9-21-20(24-19(16)25)23-17-10-22-26(12-17)13-18(27)28-6-2/h7-10,12,14-15H,5-6,11,13H2,1-4H3,(H,21,23,24)
InChIKeySDSUYIMEVIDDLB-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.62
Rot. Bonds9

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

ethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (PubChem CID 155280611) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
PubChem CID155280611
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Nameethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Nc2ncc3ccn(CC(CC)C(C)C)c3n2)cn1
InChIInChI=1S/C20H28N6O2/c1-5-15(14(3)4)11-25-8-7-16-9-21-20(24-19(16)25)23-17-10-22-26(12-17)13-18(27)28-6-2/h7-10,12,14-15H,5-6,11,13H2,1-4H3,(H,21,23,24)
InChIKeySDSUYIMEVIDDLB-UHFFFAOYSA-N
XLogP3.62
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Propan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280498
isopropyl (S)-2-(4-((7-(4-fluoro-2-isopropylbutyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)acetate
CID 155280519
Ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280558
2-[4-[[7-[(3,3-Difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155280559
Ethyl 2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280560
2-[4-[[7-[(2,2-Difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155280561
Ethyl 2-[4-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280598
US10294229, Example 2
CID 124160547
US10961247, Ex. No. 17
CID 141725039
ethyl 2-(4-((7-(2-(hydroxymethyl)butyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)acetate
CID 155272423
ethyl 2-(4-((7-(2-(cyanomethyl)butyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)acetate
CID 155272426
(S)-3-(4-((7-((S)-2-ethyl-3-methylbutyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)dihydrofuran-2(3H)-one
CID 155272429

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (CID 155280611) is ethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(Nc2ncc3ccn(CC(CC)C(C)C)c3n2)cn1.
What is the InChIKey of ethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The InChIKey is SDSUYIMEVIDDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-5-15(14(3)4)11-25-8-7-16-9-21-20(24-19(16)25)23-17-10-22-26(12-17)13-18(27)28-6-2/h7-10,12,14-15H,5-6,11,13H2,1-4H3,(H,21,23,24).
What are the key properties of ethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
ethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate has a molecular weight of 384.48 g/mol, XLogP of 3.62, 9 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-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 155280611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).