N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

C30H36F2IN9 — CID 163762446

About N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (PubChem CID 163762446) has the molecular formula C30H36F2IN9 and a molecular weight of 687.58 g/mol. Its IUPAC name is N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• PubChem CID: 163762446
• Molecular Formula: C30H36F2IN9
• Molecular Weight: 687.58 g/mol
• Exact Mass: 687.21
• IUPAC Name: N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• SMILES: CN1CCN(CCN2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(I)n(C(C)(C)C)c6c5)n4)ccc3C2)CC1
• InChI: InChI=1S/C30H36F2IN9/c1-30(2,3)42-24-16-20(15-21(31)27(24)37-28(42)33)26-22(32)17-34-29(38-26)36-25-6-5-19-18-41(8-7-23(19)35-25)14-13-40-11-9-39(4)10-12-40/h5-6,15-17H,7-14,18H2,1-4H3,(H,34,35,36,38)
• InChIKey: LZIMHRHGPFTBCR-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 78.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.58
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The IUPAC name of N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (CID 163762446) is N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

What is the SMILES notation for N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The canonical SMILES for N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is CN1CCN(CCN2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(I)n(C(C)(C)C)c6c5)n4)ccc3C2)CC1.

What is the InChIKey of N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The InChIKey is LZIMHRHGPFTBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2IN9/c1-30(2,3)42-24-16-20(15-21(31)27(24)37-28(42)33)26-22(32)17-34-29(38-26)36-25-6-5-19-18-41(8-7-23(19)35-25)14-13-40-11-9-39(4)10-12-40/h5-6,15-17H,7-14,18H2,1-4H3,(H,34,35,36,38).

What are the key properties of N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine has a molecular weight of 687.58 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is sourced from PubChem (CID 163762446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).