ethyl 4-(3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C15H12FN3O2 — CID 71598974

IUPACethyl 4-(3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3cccc(F)c3)c12
InChIInChI=1S/C15H12FN3O2/c1-2-21-15(20)11-7-17-14-12(11)13(18-8-19-14)9-4-3-5-10(16)6-9/h3-8H,2H2,1H3,(H,17,18,19)
InChIKeyZODOBCONXXFIFU-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.94
Rot. Bonds3

About ethyl 4-(3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-(3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71598974) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is ethyl 4-(3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71598974
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Nameethyl 4-(3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3cccc(F)c3)c12
InChIInChI=1S/C15H12FN3O2/c1-2-21-15(20)11-7-17-14-12(11)13(18-8-19-14)9-4-3-5-10(16)6-9/h3-8H,2H2,1H3,(H,17,18,19)
InChIKeyZODOBCONXXFIFU-UHFFFAOYSA-N
XLogP2.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(5-acrylamido-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118705186
methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 21110084
ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599594
Jak3-IN-6
CID 89629876
methyl 3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189152
prop-2-ynyl 3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189162
methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189174
ethyl 4-[4-fluoro-3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71571570
ethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599327
ethyl 4-[3-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599329
ethyl 4-[3-(2-bromoprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599411
ethyl 4-[3-(but-2-ynoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599413

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71598974) is ethyl 4-(3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3cccc(F)c3)c12.
What is the InChIKey of ethyl 4-(3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is ZODOBCONXXFIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-2-21-15(20)11-7-17-14-12(11)13(18-8-19-14)9-4-3-5-10(16)6-9/h3-8H,2H2,1H3,(H,17,18,19).
What are the key properties of ethyl 4-(3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-(3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 285.28 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71598974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).