4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-7-(4-methylsulfonylphenyl)quinoline

C28H18F2N4O2S — CID 164611283

IUPAC4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-7-(4-methylsulfonylphenyl)quinoline
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(-n4ccc5cnc(-c6cc(F)ccc6F)nc54)ccnc3c2)cc1
InChIInChI=1S/C28H18F2N4O2S/c1-37(35,36)21-6-2-17(3-7-21)18-4-8-22-25(14-18)31-12-10-26(22)34-13-11-19-16-32-27(33-28(19)34)23-15-20(29)5-9-24(23)30/h2-16H,1H3
InChIKeyAKOPAPJGZCKALV-UHFFFAOYSA-N
MW512.54 g/mol
LogP5.98
Rot. Bonds4

About 4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-7-(4-methylsulfonylphenyl)quinoline

4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-7-(4-methylsulfonylphenyl)quinoline (PubChem CID 164611283) has the molecular formula C28H18F2N4O2S and a molecular weight of 512.54 g/mol. Its IUPAC name is 4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-7-(4-methylsulfonylphenyl)quinoline.

Molecular Properties

Compound Name4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-7-(4-methylsulfonylphenyl)quinoline
PubChem CID164611283
Molecular FormulaC28H18F2N4O2S
Molecular Weight512.54 g/mol
Exact Mass512.11
IUPAC Name4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-7-(4-methylsulfonylphenyl)quinoline
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(-n4ccc5cnc(-c6cc(F)ccc6F)nc54)ccnc3c2)cc1
InChIInChI=1S/C28H18F2N4O2S/c1-37(35,36)21-6-2-17(3-7-21)18-4-8-22-25(14-18)31-12-10-26(22)34-13-11-19-16-32-27(33-28(19)34)23-15-20(29)5-9-24(23)30/h2-16H,1H3
InChIKeyAKOPAPJGZCKALV-UHFFFAOYSA-N
XLogP5.98
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-7-(4-methylsulfonylphenyl)quinoline?
The IUPAC name of 4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-7-(4-methylsulfonylphenyl)quinoline (CID 164611283) is 4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-7-(4-methylsulfonylphenyl)quinoline.
What is the SMILES notation for 4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-7-(4-methylsulfonylphenyl)quinoline?
The canonical SMILES for 4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-7-(4-methylsulfonylphenyl)quinoline is CS(=O)(=O)c1ccc(-c2ccc3c(-n4ccc5cnc(-c6cc(F)ccc6F)nc54)ccnc3c2)cc1.
What is the InChIKey of 4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-7-(4-methylsulfonylphenyl)quinoline?
The InChIKey is AKOPAPJGZCKALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F2N4O2S/c1-37(35,36)21-6-2-17(3-7-21)18-4-8-22-25(14-18)31-12-10-26(22)34-13-11-19-16-32-27(33-28(19)34)23-15-20(29)5-9-24(23)30/h2-16H,1H3.
What are the key properties of 4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-7-(4-methylsulfonylphenyl)quinoline?
4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-7-(4-methylsulfonylphenyl)quinoline has a molecular weight of 512.54 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-7-(4-methylsulfonylphenyl)quinoline is sourced from PubChem (CID 164611283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).