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

C31H37FN6O — CID 166094497

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

6-[2-amino-5-[4-(4-cyclobutylpiperazin-1-yl)-3-[(dimethylamino)methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166094497) has the molecular formula C31H37FN6O and a molecular weight of 528.68 g/mol. Its IUPAC name is 6-[2-amino-5-[4-(4-cyclobutylpiperazin-1-yl)-3-[(dimethylamino)methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-5-[4-(4-cyclobutylpiperazin-1-yl)-3-[(dimethylamino)methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166094497
• Molecular Formula: C31H37FN6O
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.30
• IUPAC Name: 6-[2-amino-5-[4-(4-cyclobutylpiperazin-1-yl)-3-[(dimethylamino)methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: CN(C)Cc1cc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)ccc1N1CCN(C2CCC2)CC1
• InChI: InChI=1S/C31H37FN6O/c1-36(2)19-23-17-20(7-9-28(23)38-14-12-37(13-15-38)24-4-3-5-24)26-18-27(30(33)35-29(26)32)21-6-8-25-22(16-21)10-11-34-31(25)39/h6-9,16-18,24H,3-5,10-15,19H2,1-2H3,(H2,33,35)(H,34,39)
• InChIKey: YNSSFCHVYPQJGD-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 77.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-(4-cyclobutylpiperazin-1-yl)-3-[(dimethylamino)methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-5-[4-(4-cyclobutylpiperazin-1-yl)-3-[(dimethylamino)methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166094497) is 6-[2-amino-5-[4-(4-cyclobutylpiperazin-1-yl)-3-[(dimethylamino)methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

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

The canonical SMILES for 6-[2-amino-5-[4-(4-cyclobutylpiperazin-1-yl)-3-[(dimethylamino)methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is CN(C)Cc1cc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)ccc1N1CCN(C2CCC2)CC1.

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

The InChIKey is YNSSFCHVYPQJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O/c1-36(2)19-23-17-20(7-9-28(23)38-14-12-37(13-15-38)24-4-3-5-24)26-18-27(30(33)35-29(26)32)21-6-8-25-22(16-21)10-11-34-31(25)39/h6-9,16-18,24H,3-5,10-15,19H2,1-2H3,(H2,33,35)(H,34,39).

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

6-[2-amino-5-[4-(4-cyclobutylpiperazin-1-yl)-3-[(dimethylamino)methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 528.68 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-5-[4-(4-cyclobutylpiperazin-1-yl)-3-[(dimethylamino)methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).