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

C20H26N6O2 — CID 155280555

IUPACethyl 2-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Nc2ncc3ccn(CC4CCCCC4)c3n2)cn1
InChIInChI=1S/C20H26N6O2/c1-2-28-18(27)14-26-13-17(11-22-26)23-20-21-10-16-8-9-25(19(16)24-20)12-15-6-4-3-5-7-15/h8-11,13,15H,2-7,12,14H2,1H3,(H,21,23,24)
InChIKeyQUEHUPDSMHXMAR-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.51
Rot. Bonds7

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

ethyl 2-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (PubChem CID 155280555) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is ethyl 2-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
PubChem CID155280555
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Nameethyl 2-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Nc2ncc3ccn(CC4CCCCC4)c3n2)cn1
InChIInChI=1S/C20H26N6O2/c1-2-28-18(27)14-26-13-17(11-22-26)23-20-21-10-16-8-9-25(19(16)24-20)12-15-6-4-3-5-7-15/h8-11,13,15H,2-7,12,14H2,1H3,(H,21,23,24)
InChIKeyQUEHUPDSMHXMAR-UHFFFAOYSA-N
XLogP3.51
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
CID 166628757
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (CID 155280555) is ethyl 2-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(Nc2ncc3ccn(CC4CCCCC4)c3n2)cn1.
What is the InChIKey of ethyl 2-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The InChIKey is QUEHUPDSMHXMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-2-28-18(27)14-26-13-17(11-22-26)23-20-21-10-16-8-9-25(19(16)24-20)12-15-6-4-3-5-7-15/h8-11,13,15H,2-7,12,14H2,1H3,(H,21,23,24).
What are the key properties of ethyl 2-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
ethyl 2-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate has a molecular weight of 382.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 155280555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).