ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate

C21H16ClFN4O2 — CID 69179720

IUPACethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3[nH]2)cc1
InChIInChI=1S/C21H16ClFN4O2/c1-2-29-21(28)13-5-3-12(4-6-13)18-10-15-19(24-11-25-20(15)27-18)26-14-7-8-17(23)16(22)9-14/h3-11H,2H2,1H3,(H2,24,25,26,27)
InChIKeyCMRLXPSMFNKQKG-UHFFFAOYSA-N
MW410.84 g/mol
LogP5.34
Rot. Bonds5

About ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate

ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate (PubChem CID 69179720) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
PubChem CID69179720
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC Nameethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3[nH]2)cc1
InChIInChI=1S/C21H16ClFN4O2/c1-2-29-21(28)13-5-3-12(4-6-13)18-10-15-19(24-11-25-20(15)27-18)26-14-7-8-17(23)16(22)9-14/h3-11H,2H2,1H3,(H2,24,25,26,27)
InChIKeyCMRLXPSMFNKQKG-UHFFFAOYSA-N
XLogP5.34
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.84
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate with MolForge

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Related Compounds

4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 69180796
ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 23282776
N-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69179588
ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22547238
ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112904186
1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
CID 54337489
ethyl 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyacetate
CID 66755921
ethyl 2-(3-chloro-4-fluoroanilino)pyridine-3-carboxylate
CID 28938472
ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865962
N-(3-chlorophenyl)-6-[4-(ethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 23282737
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430634
N-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10277532

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
The IUPAC name of ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate (CID 69179720) is ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate is CCOC(=O)c1ccc(-c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3[nH]2)cc1.
What is the InChIKey of ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
The InChIKey is CMRLXPSMFNKQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c1-2-29-21(28)13-5-3-12(4-6-13)18-10-15-19(24-11-25-20(15)27-18)26-14-7-8-17(23)16(22)9-14/h3-11H,2H2,1H3,(H2,24,25,26,27).
What are the key properties of ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate has a molecular weight of 410.84 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate is sourced from PubChem (CID 69179720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).