6-fluoro-3-(4-methyl-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine

C29H32FN5 — CID 166093848

About 6-fluoro-3-(4-methyl-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine

6-fluoro-3-(4-methyl-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine (PubChem CID 166093848) has the molecular formula C29H32FN5 and a molecular weight of 469.61 g/mol. Its IUPAC name is 6-fluoro-3-(4-methyl-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-fluoro-3-(4-methyl-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine
• PubChem CID: 166093848
• Molecular Formula: C29H32FN5
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.26
• IUPAC Name: 6-fluoro-3-(4-methyl-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine
• SMILES: C=C1NC=C(C)c2cc(-c3cc(-c4ccc(N5CCN(C(C)C)CC5)cc4)c(F)nc3N)ccc21
• InChI: InChI=1S/C29H32FN5/c1-18(2)34-11-13-35(14-12-34)23-8-5-21(6-9-23)26-16-27(29(31)33-28(26)30)22-7-10-24-20(4)32-17-19(3)25(24)15-22/h5-10,15-18,32H,4,11-14H2,1-3H3,(H2,31,33)
• InChIKey: CPWDMSZMYVKZTI-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 57.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(4-methyl-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine?

The IUPAC name of 6-fluoro-3-(4-methyl-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine (CID 166093848) is 6-fluoro-3-(4-methyl-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine.

What is the SMILES notation for 6-fluoro-3-(4-methyl-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine?

The canonical SMILES for 6-fluoro-3-(4-methyl-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine is C=C1NC=C(C)c2cc(-c3cc(-c4ccc(N5CCN(C(C)C)CC5)cc4)c(F)nc3N)ccc21.

What is the InChIKey of 6-fluoro-3-(4-methyl-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine?

The InChIKey is CPWDMSZMYVKZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5/c1-18(2)34-11-13-35(14-12-34)23-8-5-21(6-9-23)26-16-27(29(31)33-28(26)30)22-7-10-24-20(4)32-17-19(3)25(24)15-22/h5-10,15-18,32H,4,11-14H2,1-3H3,(H2,31,33).

What are the key properties of 6-fluoro-3-(4-methyl-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine?

6-fluoro-3-(4-methyl-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine has a molecular weight of 469.61 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-(4-methyl-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 166093848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).