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

C24H23FN4O2 — CID 50829685

IUPACethyl 4-(4-fluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(F)cc2)c2c(C)c(C)n(-c3ccc(C)cc3)c2n1
InChIInChI=1S/C24H23FN4O2/c1-5-31-24(30)22-27-21(26-18-10-8-17(25)9-11-18)20-15(3)16(4)29(23(20)28-22)19-12-6-14(2)7-13-19/h6-13H,5H2,1-4H3,(H,26,27,28)
InChIKeyLWUDBGBOTQACOO-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.41
Rot. Bonds5

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

ethyl 4-(4-fluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate (PubChem CID 50829685) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl 4-(4-fluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate
PubChem CID50829685
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Nameethyl 4-(4-fluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(F)cc2)c2c(C)c(C)n(-c3ccc(C)cc3)c2n1
InChIInChI=1S/C24H23FN4O2/c1-5-31-24(30)22-27-21(26-18-10-8-17(25)9-11-18)20-15(3)16(4)29(23(20)28-22)19-12-6-14(2)7-13-19/h6-13H,5H2,1-4H3,(H,26,27,28)
InChIKeyLWUDBGBOTQACOO-UHFFFAOYSA-N
XLogP5.41
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 731972
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CID 731971
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-(4-fluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate (CID 50829685) is ethyl 4-(4-fluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-(4-fluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc(Nc2ccc(F)cc2)c2c(C)c(C)n(-c3ccc(C)cc3)c2n1.
What is the InChIKey of ethyl 4-(4-fluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is LWUDBGBOTQACOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-5-31-24(30)22-27-21(26-18-10-8-17(25)9-11-18)20-15(3)16(4)29(23(20)28-22)19-12-6-14(2)7-13-19/h6-13H,5H2,1-4H3,(H,26,27,28).
What are the key properties of ethyl 4-(4-fluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate?
ethyl 4-(4-fluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoroanilino)-5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 50829685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).