6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3-(methylaminomethyl)-3,4-dihydro-2H-isoquinolin-1-one

C29H35FN6O — CID 166094693

About 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3-(methylaminomethyl)-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3-(methylaminomethyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166094693) has the molecular formula C29H35FN6O and a molecular weight of 502.64 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3-(methylaminomethyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3-(methylaminomethyl)-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166094693
• Molecular Formula: C29H35FN6O
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.29
• IUPAC Name: 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3-(methylaminomethyl)-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: CNCC1Cc2cc(-c3cc(-c4ccc(N5CCN(C(C)C)CC5)cc4)c(F)nc3N)ccc2C(=O)N1
• InChI: InChI=1S/C29H35FN6O/c1-18(2)35-10-12-36(13-11-35)23-7-4-19(5-8-23)25-16-26(28(31)34-27(25)30)20-6-9-24-21(14-20)15-22(17-32-3)33-29(24)37/h4-9,14,16,18,22,32H,10-13,15,17H2,1-3H3,(H2,31,34)(H,33,37)
• InChIKey: WPUNBLNVAPEGLR-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 86.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
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-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3-(methylaminomethyl)-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3-(methylaminomethyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 166094693) is 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3-(methylaminomethyl)-3,4-dihydro-2H-isoquinolin-1-one.

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

The canonical SMILES for 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3-(methylaminomethyl)-3,4-dihydro-2H-isoquinolin-1-one is CNCC1Cc2cc(-c3cc(-c4ccc(N5CCN(C(C)C)CC5)cc4)c(F)nc3N)ccc2C(=O)N1.

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

The InChIKey is WPUNBLNVAPEGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O/c1-18(2)35-10-12-36(13-11-35)23-7-4-19(5-8-23)25-16-26(28(31)34-27(25)30)20-6-9-24-21(14-20)15-22(17-32-3)33-29(24)37/h4-9,14,16,18,22,32H,10-13,15,17H2,1-3H3,(H2,31,34)(H,33,37).

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

6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3-(methylaminomethyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 502.64 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3-(methylaminomethyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).