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

C19H23N7O2 — CID 155272426

IUPACethyl 2-[4-[[7-[2-(cyanomethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Nc2ncc3ccn(CC(CC)CC#N)c3n2)cn1
InChIInChI=1S/C19H23N7O2/c1-3-14(5-7-20)11-25-8-6-15-9-21-19(24-18(15)25)23-16-10-22-26(12-16)13-17(27)28-4-2/h6,8-10,12,14H,3-5,11,13H2,1-2H3,(H,21,23,24)
InChIKeyGIHBWMSPXGBRAA-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.87
Rot. Bonds9

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

ethyl 2-[4-[[7-[2-(cyanomethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (PubChem CID 155272426) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is ethyl 2-[4-[[7-[2-(cyanomethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[7-[2-(cyanomethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
PubChem CID155272426
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Nameethyl 2-[4-[[7-[2-(cyanomethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Nc2ncc3ccn(CC(CC)CC#N)c3n2)cn1
InChIInChI=1S/C19H23N7O2/c1-3-14(5-7-20)11-25-8-6-15-9-21-19(24-18(15)25)23-16-10-22-26(12-16)13-17(27)28-4-2/h6,8-10,12,14H,3-5,11,13H2,1-2H3,(H,21,23,24)
InChIKeyGIHBWMSPXGBRAA-UHFFFAOYSA-N
XLogP2.87
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-amino-7-methyl-2-[[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 166627236
4-amino-7-methyl-2-[[3-methyl-1-(oxolan-3-yl)pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 166633251
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
ethyl 2-(4-((7-(2-(hydroxymethyl)butyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)acetate
CID 155272423
(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
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 155272434

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[7-[2-(cyanomethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[7-[2-(cyanomethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (CID 155272426) is ethyl 2-[4-[[7-[2-(cyanomethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[7-[2-(cyanomethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[7-[2-(cyanomethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(Nc2ncc3ccn(CC(CC)CC#N)c3n2)cn1.
What is the InChIKey of ethyl 2-[4-[[7-[2-(cyanomethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The InChIKey is GIHBWMSPXGBRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-3-14(5-7-20)11-25-8-6-15-9-21-19(24-18(15)25)23-16-10-22-26(12-16)13-17(27)28-4-2/h6,8-10,12,14H,3-5,11,13H2,1-2H3,(H,21,23,24).
What are the key properties of ethyl 2-[4-[[7-[2-(cyanomethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
ethyl 2-[4-[[7-[2-(cyanomethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate has a molecular weight of 381.44 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[7-[2-(cyanomethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 155272426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).