6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one

C28H30F2N6O2 — CID 166092615

About 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one

6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one (PubChem CID 166092615) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
• PubChem CID: 166092615
• Molecular Formula: C28H30F2N6O2
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.24
• IUPAC Name: 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
• SMILES: C[C@@H]1CN(c2ccc(-c3nc(-c4ccc5c(=O)[nH]cc(F)c5c4)c(N)nc3F)cc2CN(C)C)C[C@H](C)O1
• InChI: InChI=1S/C28H30F2N6O2/c1-15-12-36(13-16(2)38-15)23-8-6-17(9-19(23)14-35(3)4)24-26(30)34-27(31)25(33-24)18-5-7-20-21(10-18)22(29)11-32-28(20)37/h5-11,15-16H,12-14H2,1-4H3,(H2,31,34)(H,32,37)/t15-,16+
• InChIKey: UAZMMAUMIWFIHT-IYBDPMFKSA-N
• XLogP: 4.19
• TPSA: 100.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one?

The IUPAC name of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one (CID 166092615) is 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one is C[C@@H]1CN(c2ccc(-c3nc(-c4ccc5c(=O)[nH]cc(F)c5c4)c(N)nc3F)cc2CN(C)C)C[C@H](C)O1.

What is the InChIKey of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one?

The InChIKey is UAZMMAUMIWFIHT-IYBDPMFKSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-15-12-36(13-16(2)38-15)23-8-6-17(9-19(23)14-35(3)4)24-26(30)34-27(31)25(33-24)18-5-7-20-21(10-18)22(29)11-32-28(20)37/h5-11,15-16H,12-14H2,1-4H3,(H2,31,34)(H,32,37)/t15-,16+.

What are the key properties of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one?

6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one has a molecular weight of 520.58 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).