6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine

C28H29F2N5 — CID 166094585

About 6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine

6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine (PubChem CID 166094585) has the molecular formula C28H29F2N5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 6-fluoro-3-(8-fluoro-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-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine
• PubChem CID: 166094585
• Molecular Formula: C28H29F2N5
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.24
• IUPAC Name: 6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine
• SMILES: C=C1NC=Cc2cc(-c3cc(-c4ccc(N5CCN(C(C)C)CC5)cc4)c(F)nc3N)cc(F)c21
• InChI: InChI=1S/C28H29F2N5/c1-17(2)34-10-12-35(13-11-34)22-6-4-19(5-7-22)23-16-24(28(31)33-27(23)30)21-14-20-8-9-32-18(3)26(20)25(29)15-21/h4-9,14-17,32H,3,10-13H2,1-2H3,(H2,31,33)
• InChIKey: HBXYSOGDZVDSRU-UHFFFAOYSA-N
• XLogP: 5.35
• 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	473.57
LogP ≤ 5	5.35
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-(8-fluoro-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-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine (CID 166094585) is 6-fluoro-3-(8-fluoro-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-(8-fluoro-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-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine is C=C1NC=Cc2cc(-c3cc(-c4ccc(N5CCN(C(C)C)CC5)cc4)c(F)nc3N)cc(F)c21.

What is the InChIKey of 6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine?

The InChIKey is HBXYSOGDZVDSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5/c1-17(2)34-10-12-35(13-11-34)22-6-4-19(5-7-22)23-16-24(28(31)33-27(23)30)21-14-20-8-9-32-18(3)26(20)25(29)15-21/h4-9,14-17,32H,3,10-13H2,1-2H3,(H2,31,33).

What are the key properties of 6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine?

6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine has a molecular weight of 473.57 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 166094585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).