ethyl 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylate

C21H24N4O2 — CID 46257813

IUPACethyl 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(N2CCCC2)c2c(C)c(C)n(-c3ccccc3)c2n1
InChIInChI=1S/C21H24N4O2/c1-4-27-21(26)18-22-19(24-12-8-9-13-24)17-14(2)15(3)25(20(17)23-18)16-10-6-5-7-11-16/h5-7,10-11H,4,8-9,12-13H2,1-3H3
InChIKeyXBLMPZHTYRDKTH-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.81
Rot. Bonds4

About ethyl 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylate

ethyl 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylate (PubChem CID 46257813) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylate
PubChem CID46257813
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Nameethyl 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(N2CCCC2)c2c(C)c(C)n(-c3ccccc3)c2n1
InChIInChI=1S/C21H24N4O2/c1-4-27-21(26)18-22-19(24-12-8-9-13-24)17-14(2)15(3)25(20(17)23-18)16-10-6-5-7-11-16/h5-7,10-11H,4,8-9,12-13H2,1-3H3
InChIKeyXBLMPZHTYRDKTH-UHFFFAOYSA-N
XLogP3.81
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylate (CID 46257813) is ethyl 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc(N2CCCC2)c2c(C)c(C)n(-c3ccccc3)c2n1.
What is the InChIKey of ethyl 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is XBLMPZHTYRDKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-4-27-21(26)18-22-19(24-12-8-9-13-24)17-14(2)15(3)25(20(17)23-18)16-10-6-5-7-11-16/h5-7,10-11H,4,8-9,12-13H2,1-3H3.
What are the key properties of ethyl 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylate?
ethyl 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 46257813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).