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

C36H49F3N12O6S — CID 165113559

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

N-[1-[2-(dihydroxyamino)-3-methylimidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide (PubChem CID 165113559) has the molecular formula C36H49F3N12O6S and a molecular weight of 834.93 g/mol. Its IUPAC name is N-[1-[2-(dihydroxyamino)-3-methylimidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[2-(dihydroxyamino)-3-methylimidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
• PubChem CID: 165113559
• Molecular Formula: C36H49F3N12O6S
• Molecular Weight: 834.93 g/mol
• Exact Mass: 834.36
• IUPAC Name: N-[1-[2-(dihydroxyamino)-3-methylimidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
• SMILES: CC(c1cnc(N(O)O)n1C)N(c1cnc2cc(N3CCOCC3)nc(OC3CCC(CNc4ncc(N5CCN(CC(F)(F)F)CC5)cn4)CC3)c2c1)S(C)(=O)=O
• InChI: InChI=1S/C36H49F3N12O6S/c1-24(31-22-44-35(46(31)2)51(52)53)50(58(3,54)55)26-16-29-30(40-19-26)17-32(49-12-14-56-15-13-49)45-33(29)57-28-6-4-25(5-7-28)18-41-34-42-20-27(21-43-34)48-10-8-47(9-11-48)23-36(37,38)39/h16-17,19-22,24-25,28,52-53H,4-15,18,23H2,1-3H3,(H,41,42,43)
• InChIKey: VAHHQZNULABXKZ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 190.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.93
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[2-(dihydroxyamino)-3-methylimidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide (CID 165113559) is N-[1-[2-(dihydroxyamino)-3-methylimidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide.

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

The canonical SMILES for N-[1-[2-(dihydroxyamino)-3-methylimidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide is CC(c1cnc(N(O)O)n1C)N(c1cnc2cc(N3CCOCC3)nc(OC3CCC(CNc4ncc(N5CCN(CC(F)(F)F)CC5)cn4)CC3)c2c1)S(C)(=O)=O.

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

The InChIKey is VAHHQZNULABXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49F3N12O6S/c1-24(31-22-44-35(46(31)2)51(52)53)50(58(3,54)55)26-16-29-30(40-19-26)17-32(49-12-14-56-15-13-49)45-33(29)57-28-6-4-25(5-7-28)18-41-34-42-20-27(21-43-34)48-10-8-47(9-11-48)23-36(37,38)39/h16-17,19-22,24-25,28,52-53H,4-15,18,23H2,1-3H3,(H,41,42,43).

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

N-[1-[2-(dihydroxyamino)-3-methylimidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide has a molecular weight of 834.93 g/mol, XLogP of 3.84, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(dihydroxyamino)-3-methylimidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide is sourced from PubChem (CID 165113559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).