4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;2-(2-methylsulfinylphenyl)acetonitrile

C31H26FN7O3S2 — CID 67511067

IUPAC4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;2-(2-methylsulfinylphenyl)acetonitrile
SMILESCS(=O)(=O)c1ccccc1-c1cc2cccc(F)c2nc1CNc1ncnc(N)c1C#N.CS(=O)c1ccccc1CC#N
InChIInChI=1S/C22H17FN6O2S.C9H9NOS/c1-32(30,31)19-8-3-2-6-14(19)15-9-13-5-4-7-17(23)20(13)29-18(15)11-26-22-16(10-24)21(25)27-12-28-22;1-12(11)9-5-3-2-4-8(9)6-7-10/h2-9,12H,11H2,1H3,(H3,25,26,27,28);2-5H,6H2,1H3
InChIKeyNSQUPUKBCABHDB-UHFFFAOYSA-N
MW627.73 g/mol
LogP4.79
Rot. Bonds7

About 4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;2-(2-methylsulfinylphenyl)acetonitrile

4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;2-(2-methylsulfinylphenyl)acetonitrile (PubChem CID 67511067) has the molecular formula C31H26FN7O3S2 and a molecular weight of 627.73 g/mol. Its IUPAC name is 4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;2-(2-methylsulfinylphenyl)acetonitrile.

Molecular Properties

Compound Name4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;2-(2-methylsulfinylphenyl)acetonitrile
PubChem CID67511067
Molecular FormulaC31H26FN7O3S2
Molecular Weight627.73 g/mol
Exact Mass627.15
IUPAC Name4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;2-(2-methylsulfinylphenyl)acetonitrile
SMILESCS(=O)(=O)c1ccccc1-c1cc2cccc(F)c2nc1CNc1ncnc(N)c1C#N.CS(=O)c1ccccc1CC#N
InChIInChI=1S/C22H17FN6O2S.C9H9NOS/c1-32(30,31)19-8-3-2-6-14(19)15-9-13-5-4-7-17(23)20(13)29-18(15)11-26-22-16(10-24)21(25)27-12-28-22;1-12(11)9-5-3-2-4-8(9)6-7-10/h2-9,12H,11H2,1H3,(H3,25,26,27,28);2-5H,6H2,1H3
InChIKeyNSQUPUKBCABHDB-UHFFFAOYSA-N
XLogP4.79
TPSA175.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.73
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;2-(2-methylsulfinylphenyl)acetonitrile?
The IUPAC name of 4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;2-(2-methylsulfinylphenyl)acetonitrile (CID 67511067) is 4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;2-(2-methylsulfinylphenyl)acetonitrile.
What is the SMILES notation for 4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;2-(2-methylsulfinylphenyl)acetonitrile?
The canonical SMILES for 4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;2-(2-methylsulfinylphenyl)acetonitrile is CS(=O)(=O)c1ccccc1-c1cc2cccc(F)c2nc1CNc1ncnc(N)c1C#N.CS(=O)c1ccccc1CC#N.
What is the InChIKey of 4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;2-(2-methylsulfinylphenyl)acetonitrile?
The InChIKey is NSQUPUKBCABHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2S.C9H9NOS/c1-32(30,31)19-8-3-2-6-14(19)15-9-13-5-4-7-17(23)20(13)29-18(15)11-26-22-16(10-24)21(25)27-12-28-22;1-12(11)9-5-3-2-4-8(9)6-7-10/h2-9,12H,11H2,1H3,(H3,25,26,27,28);2-5H,6H2,1H3.
What are the key properties of 4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;2-(2-methylsulfinylphenyl)acetonitrile?
4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;2-(2-methylsulfinylphenyl)acetonitrile has a molecular weight of 627.73 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;2-(2-methylsulfinylphenyl)acetonitrile is sourced from PubChem (CID 67511067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).