2-(2,6-dimethylphenoxy)-1-[(2S)-2-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]ethanone

C22H24N6O2 — CID 124976398

About 2-(2,6-dimethylphenoxy)-1-[(2S)-2-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]ethanone

2-(2,6-dimethylphenoxy)-1-[(2S)-2-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 124976398) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-1-[(2S)-2-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,6-dimethylphenoxy)-1-[(2S)-2-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 124976398
• Molecular Formula: C22H24N6O2
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.20
• IUPAC Name: 2-(2,6-dimethylphenoxy)-1-[(2S)-2-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: Cc1cccc(C)c1OCC(=O)N1CCC[C@H]1c1cncc(Nc2ncccn2)n1
• InChI: InChI=1S/C22H24N6O2/c1-15-6-3-7-16(2)21(15)30-14-20(29)28-11-4-8-18(28)17-12-23-13-19(26-17)27-22-24-9-5-10-25-22/h3,5-7,9-10,12-13,18H,4,8,11,14H2,1-2H3,(H,24,25,26,27)/t18-/m0/s1
• InChIKey: LFFCXPCFFOTTPE-SFHVURJKSA-N
• XLogP: 3.37
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-1-[(2S)-2-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-(2,6-dimethylphenoxy)-1-[(2S)-2-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]ethanone (CID 124976398) is 2-(2,6-dimethylphenoxy)-1-[(2S)-2-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-(2,6-dimethylphenoxy)-1-[(2S)-2-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-(2,6-dimethylphenoxy)-1-[(2S)-2-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]ethanone is Cc1cccc(C)c1OCC(=O)N1CCC[C@H]1c1cncc(Nc2ncccn2)n1.

What is the InChIKey of 2-(2,6-dimethylphenoxy)-1-[(2S)-2-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is LFFCXPCFFOTTPE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-15-6-3-7-16(2)21(15)30-14-20(29)28-11-4-8-18(28)17-12-23-13-19(26-17)27-22-24-9-5-10-25-22/h3,5-7,9-10,12-13,18H,4,8,11,14H2,1-2H3,(H,24,25,26,27)/t18-/m0/s1.

What are the key properties of 2-(2,6-dimethylphenoxy)-1-[(2S)-2-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]ethanone?

2-(2,6-dimethylphenoxy)-1-[(2S)-2-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 404.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylphenoxy)-1-[(2S)-2-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124976398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).