6-[2-amino-5-[5-[(dimethylamino)methyl]-6-morpholin-4-yl-3-pyridinyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C26H29FN6O2 — CID 166093800

About 6-[2-amino-5-[5-[(dimethylamino)methyl]-6-morpholin-4-yl-3-pyridinyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-[5-[(dimethylamino)methyl]-6-morpholin-4-yl-3-pyridinyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093800) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 6-[2-amino-5-[5-[(dimethylamino)methyl]-6-morpholin-4-yl-3-pyridinyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-5-[5-[(dimethylamino)methyl]-6-morpholin-4-yl-3-pyridinyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166093800
• Molecular Formula: C26H29FN6O2
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.23
• IUPAC Name: 6-[2-amino-5-[5-[(dimethylamino)methyl]-6-morpholin-4-yl-3-pyridinyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: CN(C)Cc1cc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cnc1N1CCOCC1
• InChI: InChI=1S/C26H29FN6O2/c1-32(2)15-19-12-18(14-30-25(19)33-7-9-35-10-8-33)21-13-22(24(28)31-23(21)27)16-3-4-20-17(11-16)5-6-29-26(20)34/h3-4,11-14H,5-10,15H2,1-2H3,(H2,28,31)(H,29,34)
• InChIKey: LKFLRKOMLKAFCR-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[5-[(dimethylamino)methyl]-6-morpholin-4-yl-3-pyridinyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-5-[5-[(dimethylamino)methyl]-6-morpholin-4-yl-3-pyridinyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166093800) is 6-[2-amino-5-[5-[(dimethylamino)methyl]-6-morpholin-4-yl-3-pyridinyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

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

The canonical SMILES for 6-[2-amino-5-[5-[(dimethylamino)methyl]-6-morpholin-4-yl-3-pyridinyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is CN(C)Cc1cc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cnc1N1CCOCC1.

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

The InChIKey is LKFLRKOMLKAFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-32(2)15-19-12-18(14-30-25(19)33-7-9-35-10-8-33)21-13-22(24(28)31-23(21)27)16-3-4-20-17(11-16)5-6-29-26(20)34/h3-4,11-14H,5-10,15H2,1-2H3,(H2,28,31)(H,29,34).

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

6-[2-amino-5-[5-[(dimethylamino)methyl]-6-morpholin-4-yl-3-pyridinyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 476.56 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-5-[5-[(dimethylamino)methyl]-6-morpholin-4-yl-3-pyridinyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).