4-amino-6-[[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile

C23H17F3N6O2S — CID 67511960

IUPAC4-amino-6-[[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile
SMILESCCN(c1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H17F3N6O2S/c1-3-32(22-17(10-27)21(28)29-11-30-22)23-19(12-6-14(25)8-15(26)7-12)20(35(2,33)34)16-9-13(24)4-5-18(16)31-23/h4-9,11H,3H2,1-2H3,(H2,28,29,30)
InChIKeyAQZVASBUVZPXGE-UHFFFAOYSA-N
MW498.49 g/mol
LogP4.12
Rot. Bonds5

About 4-amino-6-[[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile (PubChem CID 67511960) has the molecular formula C23H17F3N6O2S and a molecular weight of 498.49 g/mol. Its IUPAC name is 4-amino-6-[[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile
PubChem CID67511960
Molecular FormulaC23H17F3N6O2S
Molecular Weight498.49 g/mol
Exact Mass498.11
IUPAC Name4-amino-6-[[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile
SMILESCCN(c1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H17F3N6O2S/c1-3-32(22-17(10-27)21(28)29-11-30-22)23-19(12-6-14(25)8-15(26)7-12)20(35(2,33)34)16-9-13(24)4-5-18(16)31-23/h4-9,11H,3H2,1-2H3,(H2,28,29,30)
InChIKeyAQZVASBUVZPXGE-UHFFFAOYSA-N
XLogP4.12
TPSA125.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile (CID 67511960) is 4-amino-6-[[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile is CCN(c1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1-c1cc(F)cc(F)c1.
What is the InChIKey of 4-amino-6-[[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is AQZVASBUVZPXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O2S/c1-3-32(22-17(10-27)21(28)29-11-30-22)23-19(12-6-14(25)8-15(26)7-12)20(35(2,33)34)16-9-13(24)4-5-18(16)31-23/h4-9,11H,3H2,1-2H3,(H2,28,29,30).
What are the key properties of 4-amino-6-[[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 498.49 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 67511960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).