tert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate

C21H22N4O2 — CID 118053183

IUPACtert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
SMILESCc1ccc(-c2nc(C#N)nc3c2ccn3CC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C21H22N4O2/c1-13-6-7-15(10-14(13)2)19-16-8-9-25(12-18(26)27-21(3,4)5)20(16)24-17(11-22)23-19/h6-10H,12H2,1-5H3
InChIKeyOBQFHZPYODTREN-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate

tert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate (PubChem CID 118053183) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
PubChem CID118053183
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Nametert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
SMILESCc1ccc(-c2nc(C#N)nc3c2ccn3CC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C21H22N4O2/c1-13-6-7-15(10-14(13)2)19-16-8-9-25(12-18(26)27-21(3,4)5)20(16)24-17(11-22)23-19/h6-10H,12H2,1-5H3
InChIKeyOBQFHZPYODTREN-UHFFFAOYSA-N
XLogP3.93
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate?
The IUPAC name of tert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate (CID 118053183) is tert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate is Cc1ccc(-c2nc(C#N)nc3c2ccn3CC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate?
The InChIKey is OBQFHZPYODTREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-13-6-7-15(10-14(13)2)19-16-8-9-25(12-18(26)27-21(3,4)5)20(16)24-17(11-22)23-19/h6-10H,12H2,1-5H3.
What are the key properties of tert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate?
tert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate has a molecular weight of 362.43 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate is sourced from PubChem (CID 118053183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).