6-[3-amino-6-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3-methyl-2H-isoquinolin-1-one

C27H28F2N6O2 — CID 166092305

About 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3-methyl-2H-isoquinolin-1-one

6-[3-amino-6-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3-methyl-2H-isoquinolin-1-one (PubChem CID 166092305) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3-methyl-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3-methyl-2H-isoquinolin-1-one
• PubChem CID: 166092305
• Molecular Formula: C27H28F2N6O2
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3-methyl-2H-isoquinolin-1-one
• SMILES: Cc1cc2cc(-c3nc(-c4ccc(N5CCOCC5)c(CN(C)C)c4)c(F)nc3N)c(F)cc2c(=O)[nH]1
• InChI: InChI=1S/C27H28F2N6O2/c1-15-10-17-12-20(21(28)13-19(17)27(36)31-15)24-26(30)33-25(29)23(32-24)16-4-5-22(18(11-16)14-34(2)3)35-6-8-37-9-7-35/h4-5,10-13H,6-9,14H2,1-3H3,(H2,30,33)(H,31,36)
• InChIKey: CKJZZGZLRHTQGH-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 100.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.72
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-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3-methyl-2H-isoquinolin-1-one?

The IUPAC name of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3-methyl-2H-isoquinolin-1-one (CID 166092305) is 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3-methyl-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3-methyl-2H-isoquinolin-1-one?

The canonical SMILES for 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3-methyl-2H-isoquinolin-1-one is Cc1cc2cc(-c3nc(-c4ccc(N5CCOCC5)c(CN(C)C)c4)c(F)nc3N)c(F)cc2c(=O)[nH]1.

What is the InChIKey of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3-methyl-2H-isoquinolin-1-one?

The InChIKey is CKJZZGZLRHTQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-15-10-17-12-20(21(28)13-19(17)27(36)31-15)24-26(30)33-25(29)23(32-24)16-4-5-22(18(11-16)14-34(2)3)35-6-8-37-9-7-35/h4-5,10-13H,6-9,14H2,1-3H3,(H2,30,33)(H,31,36).

What are the key properties of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3-methyl-2H-isoquinolin-1-one?

6-[3-amino-6-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3-methyl-2H-isoquinolin-1-one has a molecular weight of 506.56 g/mol, XLogP of 3.72, 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-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 166092305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).