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

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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).