6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one

C29H32FN5O — CID 166094420

About 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one

6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one (PubChem CID 166094420) has the molecular formula C29H32FN5O and a molecular weight of 485.61 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
• PubChem CID: 166094420
• Molecular Formula: C29H32FN5O
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.26
• IUPAC Name: 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
• SMILES: CC(C)N1CCN(c2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c(N)nc3F)cc2)CC1
• InChI: InChI=1S/C29H32FN5O/c1-18(2)34-11-13-35(14-12-34)21-6-3-19(4-7-21)23-16-24(27(31)33-26(23)30)20-5-8-22-25(15-20)29(9-10-29)17-32-28(22)36/h3-8,15-16,18H,9-14,17H2,1-2H3,(H2,31,33)(H,32,36)
• InChIKey: JTEYSNMOUMCNBD-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 74.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	4.44
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-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?

The IUPAC name of 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one (CID 166094420) is 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one.

What is the SMILES notation for 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?

The canonical SMILES for 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one is CC(C)N1CCN(c2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c(N)nc3F)cc2)CC1.

What is the InChIKey of 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?

The InChIKey is JTEYSNMOUMCNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O/c1-18(2)34-11-13-35(14-12-34)21-6-3-19(4-7-21)23-16-24(27(31)33-26(23)30)20-5-8-22-25(15-20)29(9-10-29)17-32-28(22)36/h3-8,15-16,18H,9-14,17H2,1-2H3,(H2,31,33)(H,32,36).

What are the key properties of 6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?

6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one has a molecular weight of 485.61 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 166094420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).