ethyl 5,6-dimethyl-4-(3-methylanilino)-7-phenylpyrrolo[2,3-d]pyrimidine-2-carboxylate

C24H24N4O2 — CID 50829664

IUPACethyl 5,6-dimethyl-4-(3-methylanilino)-7-phenylpyrrolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2cccc(C)c2)c2c(C)c(C)n(-c3ccccc3)c2n1
InChIInChI=1S/C24H24N4O2/c1-5-30-24(29)22-26-21(25-18-11-9-10-15(2)14-18)20-16(3)17(4)28(23(20)27-22)19-12-7-6-8-13-19/h6-14H,5H2,1-4H3,(H,25,26,27)
InChIKeyKYWACKNGXSZBCV-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.27
Rot. Bonds5

About ethyl 5,6-dimethyl-4-(3-methylanilino)-7-phenylpyrrolo[2,3-d]pyrimidine-2-carboxylate

ethyl 5,6-dimethyl-4-(3-methylanilino)-7-phenylpyrrolo[2,3-d]pyrimidine-2-carboxylate (PubChem CID 50829664) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 5,6-dimethyl-4-(3-methylanilino)-7-phenylpyrrolo[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-dimethyl-4-(3-methylanilino)-7-phenylpyrrolo[2,3-d]pyrimidine-2-carboxylate
PubChem CID50829664
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Nameethyl 5,6-dimethyl-4-(3-methylanilino)-7-phenylpyrrolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2cccc(C)c2)c2c(C)c(C)n(-c3ccccc3)c2n1
InChIInChI=1S/C24H24N4O2/c1-5-30-24(29)22-26-21(25-18-11-9-10-15(2)14-18)20-16(3)17(4)28(23(20)27-22)19-12-7-6-8-13-19/h6-14H,5H2,1-4H3,(H,25,26,27)
InChIKeyKYWACKNGXSZBCV-UHFFFAOYSA-N
XLogP5.27
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5,6-dimethyl-4-(3-methylanilino)-7-phenylpyrrolo[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-4-(3-methylanilino)-7-phenylpyrrolo[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5,6-dimethyl-4-(3-methylanilino)-7-phenylpyrrolo[2,3-d]pyrimidine-2-carboxylate (CID 50829664) is ethyl 5,6-dimethyl-4-(3-methylanilino)-7-phenylpyrrolo[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5,6-dimethyl-4-(3-methylanilino)-7-phenylpyrrolo[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5,6-dimethyl-4-(3-methylanilino)-7-phenylpyrrolo[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc(Nc2cccc(C)c2)c2c(C)c(C)n(-c3ccccc3)c2n1.
What is the InChIKey of ethyl 5,6-dimethyl-4-(3-methylanilino)-7-phenylpyrrolo[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is KYWACKNGXSZBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-5-30-24(29)22-26-21(25-18-11-9-10-15(2)14-18)20-16(3)17(4)28(23(20)27-22)19-12-7-6-8-13-19/h6-14H,5H2,1-4H3,(H,25,26,27).
What are the key properties of ethyl 5,6-dimethyl-4-(3-methylanilino)-7-phenylpyrrolo[2,3-d]pyrimidine-2-carboxylate?
ethyl 5,6-dimethyl-4-(3-methylanilino)-7-phenylpyrrolo[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-dimethyl-4-(3-methylanilino)-7-phenylpyrrolo[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 50829664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).