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

C18H24N6O2 — CID 155280573

IUPACethyl 2-[4-[[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Nc2ncc3ccn(CC(C)(C)C)c3n2)cn1
InChIInChI=1S/C18H24N6O2/c1-5-26-15(25)11-24-10-14(9-20-24)21-17-19-8-13-6-7-23(16(13)22-17)12-18(2,3)4/h6-10H,5,11-12H2,1-4H3,(H,19,21,22)
InChIKeyMHBGASUSCWDYCT-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.98
Rot. Bonds6

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

ethyl 2-[4-[[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (PubChem CID 155280573) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is ethyl 2-[4-[[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
PubChem CID155280573
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Nameethyl 2-[4-[[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Nc2ncc3ccn(CC(C)(C)C)c3n2)cn1
InChIInChI=1S/C18H24N6O2/c1-5-26-15(25)11-24-10-14(9-20-24)21-17-19-8-13-6-7-23(16(13)22-17)12-18(2,3)4/h6-10H,5,11-12H2,1-4H3,(H,19,21,22)
InChIKeyMHBGASUSCWDYCT-UHFFFAOYSA-N
XLogP2.98
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280611
[(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 158981645
2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155272438
2-cyanoethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280654
3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide
CID 68756720
3-hydroxybutan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280664
2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155280587
2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 175221994
1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 161227399
oxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280549
2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155316922
ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
CID 86719804

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (CID 155280573) is ethyl 2-[4-[[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(Nc2ncc3ccn(CC(C)(C)C)c3n2)cn1.
What is the InChIKey of ethyl 2-[4-[[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The InChIKey is MHBGASUSCWDYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-5-26-15(25)11-24-10-14(9-20-24)21-17-19-8-13-6-7-23(16(13)22-17)12-18(2,3)4/h6-10H,5,11-12H2,1-4H3,(H,19,21,22).
What are the key properties of ethyl 2-[4-[[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
ethyl 2-[4-[[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate has a molecular weight of 356.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 155280573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).