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

C21H28N6O2 — CID 155280606

IUPACethyl 2-[4-[[7-[(3-methylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Nc2ncc3ccn(CC4CCCC(C)C4)c3n2)cn1
InChIInChI=1S/C21H28N6O2/c1-3-29-19(28)14-27-13-18(11-23-27)24-21-22-10-17-7-8-26(20(17)25-21)12-16-6-4-5-15(2)9-16/h7-8,10-11,13,15-16H,3-6,9,12,14H2,1-2H3,(H,22,24,25)
InChIKeyRJYVOGSRSDOTPD-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.76
Rot. Bonds7

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

ethyl 2-[4-[[7-[(3-methylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (PubChem CID 155280606) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is ethyl 2-[4-[[7-[(3-methylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[7-[(3-methylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
PubChem CID155280606
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Nameethyl 2-[4-[[7-[(3-methylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Nc2ncc3ccn(CC4CCCC(C)C4)c3n2)cn1
InChIInChI=1S/C21H28N6O2/c1-3-29-19(28)14-27-13-18(11-23-27)24-21-22-10-17-7-8-26(20(17)25-21)12-16-6-4-5-15(2)9-16/h7-8,10-11,13,15-16H,3-6,9,12,14H2,1-2H3,(H,22,24,25)
InChIKeyRJYVOGSRSDOTPD-UHFFFAOYSA-N
XLogP3.76
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[[7-[(3-methylcyclohexyl)methyl]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
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-[(3-methylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[7-[(3-methylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (CID 155280606) is ethyl 2-[4-[[7-[(3-methylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[7-[(3-methylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[7-[(3-methylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(Nc2ncc3ccn(CC4CCCC(C)C4)c3n2)cn1.
What is the InChIKey of ethyl 2-[4-[[7-[(3-methylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The InChIKey is RJYVOGSRSDOTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-3-29-19(28)14-27-13-18(11-23-27)24-21-22-10-17-7-8-26(20(17)25-21)12-16-6-4-5-15(2)9-16/h7-8,10-11,13,15-16H,3-6,9,12,14H2,1-2H3,(H,22,24,25).
What are the key properties of ethyl 2-[4-[[7-[(3-methylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
ethyl 2-[4-[[7-[(3-methylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate has a molecular weight of 396.50 g/mol, XLogP of 3.76, 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-[(3-methylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 155280606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).