ethyl 4-(2,4-difluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate

C24H22F2N4O2 — CID 50829675

IUPACethyl 4-(2,4-difluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(F)cc2F)c2c(C)c(C)n(-c3ccc(C)cc3)c2n1
InChIInChI=1S/C24H22F2N4O2/c1-5-32-24(31)22-28-21(27-19-11-8-16(25)12-18(19)26)20-14(3)15(4)30(23(20)29-22)17-9-6-13(2)7-10-17/h6-12H,5H2,1-4H3,(H,27,28,29)
InChIKeyMVFHTDQNIMXVLI-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.54
Rot. Bonds5

About ethyl 4-(2,4-difluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate

ethyl 4-(2,4-difluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate (PubChem CID 50829675) has the molecular formula C24H22F2N4O2 and a molecular weight of 436.46 g/mol. Its IUPAC name is ethyl 4-(2,4-difluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-difluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate
PubChem CID50829675
Molecular FormulaC24H22F2N4O2
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Nameethyl 4-(2,4-difluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(F)cc2F)c2c(C)c(C)n(-c3ccc(C)cc3)c2n1
InChIInChI=1S/C24H22F2N4O2/c1-5-32-24(31)22-28-21(27-19-11-8-16(25)12-18(19)26)20-14(3)15(4)30(23(20)29-22)17-9-6-13(2)7-10-17/h6-12H,5H2,1-4H3,(H,27,28,29)
InChIKeyMVFHTDQNIMXVLI-UHFFFAOYSA-N
XLogP5.54
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(2,4-difluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-difluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-(2,4-difluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate (CID 50829675) is ethyl 4-(2,4-difluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-difluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-(2,4-difluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc(Nc2ccc(F)cc2F)c2c(C)c(C)n(-c3ccc(C)cc3)c2n1.
What is the InChIKey of ethyl 4-(2,4-difluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is MVFHTDQNIMXVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O2/c1-5-32-24(31)22-28-21(27-19-11-8-16(25)12-18(19)26)20-14(3)15(4)30(23(20)29-22)17-9-6-13(2)7-10-17/h6-12H,5H2,1-4H3,(H,27,28,29).
What are the key properties of ethyl 4-(2,4-difluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate?
ethyl 4-(2,4-difluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 436.46 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-difluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 50829675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).