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

C22H17FN6O2S — CID 67510643

IUPAC4-amino-6-[[5-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]-methylamino]pyrimidine-5-carbonitrile
SMILESCN(c1nc2cccc(F)c2cc1-c1ccccc1S(C)(=O)=O)c1ncnc(N)c1C#N
InChIInChI=1S/C22H17FN6O2S/c1-29(21-16(11-24)20(25)26-12-27-21)22-14(10-15-17(23)7-5-8-18(15)28-22)13-6-3-4-9-19(13)32(2,30)31/h3-10,12H,1-2H3,(H2,25,26,27)
InChIKeyHJZVNJJOQJYWNS-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.46
Rot. Bonds4

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

4-amino-6-[[5-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]-methylamino]pyrimidine-5-carbonitrile (PubChem CID 67510643) has the molecular formula C22H17FN6O2S and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-amino-6-[[5-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]-methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[5-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]-methylamino]pyrimidine-5-carbonitrile
PubChem CID67510643
Molecular FormulaC22H17FN6O2S
Molecular Weight448.48 g/mol
Exact Mass448.11
IUPAC Name4-amino-6-[[5-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]-methylamino]pyrimidine-5-carbonitrile
SMILESCN(c1nc2cccc(F)c2cc1-c1ccccc1S(C)(=O)=O)c1ncnc(N)c1C#N
InChIInChI=1S/C22H17FN6O2S/c1-29(21-16(11-24)20(25)26-12-27-21)22-14(10-15-17(23)7-5-8-18(15)28-22)13-6-3-4-9-19(13)32(2,30)31/h3-10,12H,1-2H3,(H2,25,26,27)
InChIKeyHJZVNJJOQJYWNS-UHFFFAOYSA-N
XLogP3.46
TPSA125.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[5-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]-methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[5-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]-methylamino]pyrimidine-5-carbonitrile (CID 67510643) is 4-amino-6-[[5-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]-methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[5-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]-methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[5-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]-methylamino]pyrimidine-5-carbonitrile is CN(c1nc2cccc(F)c2cc1-c1ccccc1S(C)(=O)=O)c1ncnc(N)c1C#N.
What is the InChIKey of 4-amino-6-[[5-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]-methylamino]pyrimidine-5-carbonitrile?
The InChIKey is HJZVNJJOQJYWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2S/c1-29(21-16(11-24)20(25)26-12-27-21)22-14(10-15-17(23)7-5-8-18(15)28-22)13-6-3-4-9-19(13)32(2,30)31/h3-10,12H,1-2H3,(H2,25,26,27).
What are the key properties of 4-amino-6-[[5-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]-methylamino]pyrimidine-5-carbonitrile?
4-amino-6-[[5-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]-methylamino]pyrimidine-5-carbonitrile has a molecular weight of 448.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[5-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]-methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 67510643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).