N-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methyl]-N-[7-morpholin-4-yl-5-[4-[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide

C34H44F3N12O5S- — CID 165113450

About N-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methyl]-N-[7-morpholin-4-yl-5-[4-[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide

N-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methyl]-N-[7-morpholin-4-yl-5-[4-[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide (PubChem CID 165113450) has the molecular formula C34H44F3N12O5S- and a molecular weight of 789.87 g/mol. Its IUPAC name is N-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methyl]-N-[7-morpholin-4-yl-5-[4-[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methyl]-N-[7-morpholin-4-yl-5-[4-[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
• PubChem CID: 165113450
• Molecular Formula: C34H44F3N12O5S-
• Molecular Weight: 789.87 g/mol
• Exact Mass: 789.32
• IUPAC Name: N-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methyl]-N-[7-morpholin-4-yl-5-[4-[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
• SMILES: Cn1c(CN(c2cnc3cc(N4CCOCC4)nc(OC4CCC(Nc5ncc(N6CCN(CC(F)(F)F)CC6)cn5)CC4)c3c2)S(C)(=O)=O)cnc1N[O-]
• InChI: InChI=1S/C34H44F3N12O5S/c1-45-26(20-41-33(45)44-50)21-49(55(2,51)52)24-15-28-29(38-17-24)16-30(48-11-13-53-14-12-48)43-31(28)54-27-5-3-23(4-6-27)42-32-39-18-25(19-40-32)47-9-7-46(8-10-47)22-34(35,36)37/h15-20,23,27H,3-14,21-22H2,1-2H3,(H2-,39,40,41,42,44,50)/q-1
• InChIKey: KULBKFFABWIMQD-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 182.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.87
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methyl]-N-[7-morpholin-4-yl-5-[4-[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?

The IUPAC name of N-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methyl]-N-[7-morpholin-4-yl-5-[4-[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide (CID 165113450) is N-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methyl]-N-[7-morpholin-4-yl-5-[4-[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide.

What is the SMILES notation for N-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methyl]-N-[7-morpholin-4-yl-5-[4-[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?

The canonical SMILES for N-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methyl]-N-[7-morpholin-4-yl-5-[4-[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide is Cn1c(CN(c2cnc3cc(N4CCOCC4)nc(OC4CCC(Nc5ncc(N6CCN(CC(F)(F)F)CC6)cn5)CC4)c3c2)S(C)(=O)=O)cnc1N[O-].

What is the InChIKey of N-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methyl]-N-[7-morpholin-4-yl-5-[4-[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?

The InChIKey is KULBKFFABWIMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F3N12O5S/c1-45-26(20-41-33(45)44-50)21-49(55(2,51)52)24-15-28-29(38-17-24)16-30(48-11-13-53-14-12-48)43-31(28)54-27-5-3-23(4-6-27)42-32-39-18-25(19-40-32)47-9-7-46(8-10-47)22-34(35,36)37/h15-20,23,27H,3-14,21-22H2,1-2H3,(H2-,39,40,41,42,44,50)/q-1.

What are the key properties of N-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methyl]-N-[7-morpholin-4-yl-5-[4-[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?

N-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methyl]-N-[7-morpholin-4-yl-5-[4-[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide has a molecular weight of 789.87 g/mol, XLogP of 3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methyl]-N-[7-morpholin-4-yl-5-[4-[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide is sourced from PubChem (CID 165113450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).