N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

C30H36F2IN8OP — CID 163827885

About N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-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-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (PubChem CID 163827885) has the molecular formula C30H36F2IN8OP and a molecular weight of 720.55 g/mol. Its IUPAC name is N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-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-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• PubChem CID: 163827885
• Molecular Formula: C30H36F2IN8OP
• Molecular Weight: 720.55 g/mol
• Exact Mass: 720.18
• IUPAC Name: N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• SMILES: CC(C)(C)n1c(I)nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN4CCP(C)(=O)CC4)C5)ncc3F)cc21
• InChI: InChI=1S/C30H36F2IN8OP/c1-30(2,3)41-24-16-20(15-21(31)27(24)37-28(41)33)26-22(32)17-34-29(38-26)36-25-6-5-19-18-40(8-7-23(19)35-25)10-9-39-11-13-43(4,42)14-12-39/h5-6,15-17H,7-14,18H2,1-4H3,(H,34,35,36,38)
• InChIKey: OBCNWVVJTGCPQT-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.55
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-methyl-4-oxo-1,4λ5-azaphosphinan-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-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (CID 163827885) is N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-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-methyl-4-oxo-1,4λ5-azaphosphinan-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-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is CC(C)(C)n1c(I)nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN4CCP(C)(=O)CC4)C5)ncc3F)cc21.

What is the InChIKey of N-[4-(3-tert-butyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The InChIKey is OBCNWVVJTGCPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2IN8OP/c1-30(2,3)41-24-16-20(15-21(31)27(24)37-28(41)33)26-22(32)17-34-29(38-26)36-25-6-5-19-18-40(8-7-23(19)35-25)10-9-39-11-13-43(4,42)14-12-39/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-methyl-4-oxo-1,4λ5-azaphosphinan-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-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine has a molecular weight of 720.55 g/mol, XLogP of 5.94, 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-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is sourced from PubChem (CID 163827885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).