2,4-diamino-6-[1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

C23H20FN7O2S — CID 142747448

IUPAC2,4-diamino-6-[1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1cc2cccc(F)c2nc1-c1ccccc1S(C)(=O)=O
InChIInChI=1S/C23H20FN7O2S/c1-12(28-22-16(11-25)21(26)30-23(27)31-22)15-10-13-6-5-8-17(24)19(13)29-20(15)14-7-3-4-9-18(14)34(2,32)33/h3-10,12H,1-2H3,(H5,26,27,28,30,31)
InChIKeyQIQLWJIHZCLEMP-UHFFFAOYSA-N
MW477.53 g/mol
LogP3.44
Rot. Bonds5

About 2,4-diamino-6-[1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 142747448) has the molecular formula C23H20FN7O2S and a molecular weight of 477.53 g/mol. Its IUPAC name is 2,4-diamino-6-[1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID142747448
Molecular FormulaC23H20FN7O2S
Molecular Weight477.53 g/mol
Exact Mass477.14
IUPAC Name2,4-diamino-6-[1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1cc2cccc(F)c2nc1-c1ccccc1S(C)(=O)=O
InChIInChI=1S/C23H20FN7O2S/c1-12(28-22-16(11-25)21(26)30-23(27)31-22)15-10-13-6-5-8-17(24)19(13)29-20(15)14-7-3-4-9-18(14)34(2,32)33/h3-10,12H,1-2H3,(H5,26,27,28,30,31)
InChIKeyQIQLWJIHZCLEMP-UHFFFAOYSA-N
XLogP3.44
TPSA160.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 142747448) is 2,4-diamino-6-[1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)nc(N)c1C#N)c1cc2cccc(F)c2nc1-c1ccccc1S(C)(=O)=O.
What is the InChIKey of 2,4-diamino-6-[1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is QIQLWJIHZCLEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O2S/c1-12(28-22-16(11-25)21(26)30-23(27)31-22)15-10-13-6-5-8-17(24)19(13)29-20(15)14-7-3-4-9-18(14)34(2,32)33/h3-10,12H,1-2H3,(H5,26,27,28,30,31).
What are the key properties of 2,4-diamino-6-[1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 477.53 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 142747448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).