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

C23H20FN7O2S — CID 130419018

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

2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 130419018) has the molecular formula C23H20FN7O2S and a molecular weight of 477.53 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 130419018
• Molecular Formula: C23H20FN7O2S
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.14
• IUPAC Name: 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
• SMILES: C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2cccc(F)c2nc1-c1ccccc1S(C)(=O)=O
• InChI: 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)/t12-/m0/s1
• InChIKey: QIQLWJIHZCLEMP-LBPRGKRZSA-N
• XLogP: 3.44
• TPSA: 160.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 130419018) is 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2cccc(F)c2nc1-c1ccccc1S(C)(=O)=O.

What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is QIQLWJIHZCLEMP-LBPRGKRZSA-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)/t12-/m0/s1.

What are the key properties of 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]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-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 130419018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).