N-[4-[[2-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxo-1,3-diazinane-5-carboxamide

C30H27F2N7O6S — CID 169490105

About N-[4-[[2-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxo-1,3-diazinane-5-carboxamide

N-[4-[[2-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 169490105) has the molecular formula C30H27F2N7O6S and a molecular weight of 651.65 g/mol. Its IUPAC name is N-[4-[[2-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxo-1,3-diazinane-5-carboxamide
• PubChem CID: 169490105
• Molecular Formula: C30H27F2N7O6S
• Molecular Weight: 651.65 g/mol
• Exact Mass: 651.17
• IUPAC Name: N-[4-[[2-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxo-1,3-diazinane-5-carboxamide
• SMILES: CN1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc(S(=O)(=O)N(C)C)cn4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C30H27F2N7O6S/c1-37(2)46(43,44)22-9-11-26(34-16-22)36-27-15-21(12-13-33-27)45-25-10-6-19(14-24(25)32)35-28(40)23-17-38(3)30(42)39(29(23)41)20-7-4-18(31)5-8-20/h4-16,23H,17H2,1-3H3,(H,35,40)(H,33,34,36)
• InChIKey: RDNJBQNGCBECKX-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 154.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.65
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxo-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[4-[[2-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxo-1,3-diazinane-5-carboxamide (CID 169490105) is N-[4-[[2-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxo-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[4-[[2-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxo-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[4-[[2-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxo-1,3-diazinane-5-carboxamide is CN1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc(S(=O)(=O)N(C)C)cn4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O.

What is the InChIKey of N-[4-[[2-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxo-1,3-diazinane-5-carboxamide?

The InChIKey is RDNJBQNGCBECKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N7O6S/c1-37(2)46(43,44)22-9-11-26(34-16-22)36-27-15-21(12-13-33-27)45-25-10-6-19(14-24(25)32)35-28(40)23-17-38(3)30(42)39(29(23)41)20-7-4-18(31)5-8-20/h4-16,23H,17H2,1-3H3,(H,35,40)(H,33,34,36).

What are the key properties of N-[4-[[2-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxo-1,3-diazinane-5-carboxamide?

N-[4-[[2-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 651.65 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 169490105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).