4-amino-6-[[(1S)-1-[6-fluoro-3-(3-methylsulfonylphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C21H18FN7O2S — CID 53482519

About 4-amino-6-[[(1S)-1-[6-fluoro-3-(3-methylsulfonylphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[6-fluoro-3-(3-methylsulfonylphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 53482519) has the molecular formula C21H18FN7O2S and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[6-fluoro-3-(3-methylsulfonylphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-6-[[(1S)-1-[6-fluoro-3-(3-methylsulfonylphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 53482519
• Molecular Formula: C21H18FN7O2S
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.12
• IUPAC Name: 4-amino-6-[[(1S)-1-[6-fluoro-3-(3-methylsulfonylphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
• SMILES: C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C21H18FN7O2S/c1-12(27-21-16(9-23)20(24)25-11-26-21)18-19(29-10-14(22)6-7-17(29)28-18)13-4-3-5-15(8-13)32(2,30)31/h3-8,10-12H,1-2H3,(H3,24,25,26,27)/t12-/m0/s1
• InChIKey: TYLDIOXQNAOHRU-LBPRGKRZSA-N
• XLogP: 2.96
• TPSA: 139.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-amino-6-[[(1S)-1-[6-fluoro-3-(3-methylsulfonylphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 53482519) is 4-amino-6-[[(1S)-1-[6-fluoro-3-(3-methylsulfonylphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 4-amino-6-[[(1S)-1-[6-fluoro-3-(3-methylsulfonylphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1cccc(S(C)(=O)=O)c1.

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

The InChIKey is TYLDIOXQNAOHRU-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18FN7O2S/c1-12(27-21-16(9-23)20(24)25-11-26-21)18-19(29-10-14(22)6-7-17(29)28-18)13-4-3-5-15(8-13)32(2,30)31/h3-8,10-12H,1-2H3,(H3,24,25,26,27)/t12-/m0/s1.

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

4-amino-6-[[(1S)-1-[6-fluoro-3-(3-methylsulfonylphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 451.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[[(1S)-1-[6-fluoro-3-(3-methylsulfonylphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 53482519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).