methyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate

C15H12FN3O2S — CID 69218577

IUPACmethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2cnc(SC)nc2n1-c1ccc(F)cc1
InChIInChI=1S/C15H12FN3O2S/c1-21-14(20)12-7-9-8-17-15(22-2)18-13(9)19(12)11-5-3-10(16)4-6-11/h3-8H,1-2H3
InChIKeyWNJMNRDYFCOROE-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.07
Rot. Bonds3

About methyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate

methyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 69218577) has the molecular formula C15H12FN3O2S and a molecular weight of 317.35 g/mol. Its IUPAC name is methyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID69218577
Molecular FormulaC15H12FN3O2S
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Namemethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2cnc(SC)nc2n1-c1ccc(F)cc1
InChIInChI=1S/C15H12FN3O2S/c1-21-14(20)12-7-9-8-17-15(22-2)18-13(9)19(12)11-5-3-10(16)4-6-11/h3-8H,1-2H3
InChIKeyWNJMNRDYFCOROE-UHFFFAOYSA-N
XLogP3.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 25025676
methyl 7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 72207522
ethyl 3-amino-1-methyl-1H-pyrrolo(2,3-b)pyridine-2-carboxylate
CID 66545190
methyl 3-amino-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 28330485
ethyl 7-methyl-7H-pyrrolo(2,3-d)pyrimidine-4-carboxylate
CID 71299230
methyl 4-chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 72213405
methyl 7-(prop-2-yn-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
CID 165968414
Ethyl 5-fluoro-1-(4-methyl-2-pyridinyl)indole-2-carboxylate
CID 134843905
Ethyl 5-fluoro-1-pyrimidin-2-ylindole-2-carboxylate
CID 135025356
Ethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate
CID 135025593
Ethyl 4-(dimethylaminomethylideneamino)-5-methyl-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 4362025
Methyl 1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 46839991

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 69218577) is methyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1cc2cnc(SC)nc2n1-c1ccc(F)cc1.
What is the InChIKey of methyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WNJMNRDYFCOROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c1-21-14(20)12-7-9-8-17-15(22-2)18-13(9)19(12)11-5-3-10(16)4-6-11/h3-8H,1-2H3.
What are the key properties of methyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
methyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 69218577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).