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

C29H37F2N9S — CID 145344095

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

N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[2-(methylsulfinimidoyl)ethylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (PubChem CID 145344095) has the molecular formula C29H37F2N9S and a molecular weight of 581.74 g/mol. Its IUPAC name is N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[2-(methylsulfinimidoyl)ethylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[2-(methylsulfinimidoyl)ethylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• PubChem CID: 145344095
• Molecular Formula: C29H37F2N9S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.29
• IUPAC Name: N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[2-(methylsulfinimidoyl)ethylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• SMILES: [H]/N=S(\C)CCNCCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)(C)C)c5c4)n3)ccc2C1
• InChI: InChI=1S/C29H37F2N9S/c1-18-35-27-21(30)14-20(15-24(27)40(18)29(2,3)4)26-22(31)16-34-28(38-26)37-25-7-6-19-17-39(11-8-23(19)36-25)12-9-33-10-13-41(5)32/h6-7,14-16,32-33H,8-13,17H2,1-5H3,(H,34,36,37,38)
• InChIKey: VLUXWIUUYJTYFW-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 107.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[2-(methylsulfinimidoyl)ethylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (CID 145344095) is N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[2-(methylsulfinimidoyl)ethylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

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

The canonical SMILES for N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[2-(methylsulfinimidoyl)ethylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is [H]/N=S(\C)CCNCCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)(C)C)c5c4)n3)ccc2C1.

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

The InChIKey is VLUXWIUUYJTYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N9S/c1-18-35-27-21(30)14-20(15-24(27)40(18)29(2,3)4)26-22(31)16-34-28(38-26)37-25-7-6-19-17-39(11-8-23(19)36-25)12-9-33-10-13-41(5)32/h6-7,14-16,32-33H,8-13,17H2,1-5H3,(H,34,36,37,38).

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

N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[2-(methylsulfinimidoyl)ethylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine has a molecular weight of 581.74 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 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-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[2-(methylsulfinimidoyl)ethylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is sourced from PubChem (CID 145344095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).