N-[5-[[4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[1-[2-[hydroxyiodanuidyl(oxido)amino]-3-methylimidazol-4-yl]ethyl]methanesulfonamide

C36H49F2IN12O6S-2 — CID 165113407

About N-[5-[[4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[1-[2-[hydroxyiodanuidyl(oxido)amino]-3-methylimidazol-4-yl]ethyl]methanesulfonamide

N-[5-[[4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[1-[2-[hydroxyiodanuidyl(oxido)amino]-3-methylimidazol-4-yl]ethyl]methanesulfonamide (PubChem CID 165113407) has the molecular formula C36H49F2IN12O6S-2 and a molecular weight of 942.83 g/mol. Its IUPAC name is N-[5-[[4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[1-[2-[hydroxyiodanuidyl(oxido)amino]-3-methylimidazol-4-yl]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[[4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[1-[2-[hydroxyiodanuidyl(oxido)amino]-3-methylimidazol-4-yl]ethyl]methanesulfonamide
• PubChem CID: 165113407
• Molecular Formula: C36H49F2IN12O6S-2
• Molecular Weight: 942.83 g/mol
• Exact Mass: 942.26
• IUPAC Name: N-[5-[[4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[1-[2-[hydroxyiodanuidyl(oxido)amino]-3-methylimidazol-4-yl]ethyl]methanesulfonamide
• SMILES: CC(c1cnc(N([O-])[I-]O)n1C)N(c1cnc2cc(N3CCOCC3)nc(OCC3CCC(Nc4ncc(N5CCN(CC(F)F)CC5)cn4)CC3)c2c1)S(C)(=O)=O
• InChI: InChI=1S/C36H49F2IN12O6S/c1-24(31-21-43-36(46(31)2)51(53)39-52)50(58(3,54)55)27-16-29-30(40-18-27)17-33(49-12-14-56-15-13-49)45-34(29)57-23-25-4-6-26(7-5-25)44-35-41-19-28(20-42-35)48-10-8-47(9-11-48)22-32(37)38/h16-21,24-26,32,52H,4-15,22-23H2,1-3H3,(H,41,42,44)/q-2
• InChIKey: YELCWXNYXGRROL-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 193.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.83
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[1-[2-[hydroxyiodanuidyl(oxido)amino]-3-methylimidazol-4-yl]ethyl]methanesulfonamide?

The IUPAC name of N-[5-[[4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[1-[2-[hydroxyiodanuidyl(oxido)amino]-3-methylimidazol-4-yl]ethyl]methanesulfonamide (CID 165113407) is N-[5-[[4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[1-[2-[hydroxyiodanuidyl(oxido)amino]-3-methylimidazol-4-yl]ethyl]methanesulfonamide.

What is the SMILES notation for N-[5-[[4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[1-[2-[hydroxyiodanuidyl(oxido)amino]-3-methylimidazol-4-yl]ethyl]methanesulfonamide?

The canonical SMILES for N-[5-[[4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[1-[2-[hydroxyiodanuidyl(oxido)amino]-3-methylimidazol-4-yl]ethyl]methanesulfonamide is CC(c1cnc(N([O-])[I-]O)n1C)N(c1cnc2cc(N3CCOCC3)nc(OCC3CCC(Nc4ncc(N5CCN(CC(F)F)CC5)cn4)CC3)c2c1)S(C)(=O)=O.

What is the InChIKey of N-[5-[[4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[1-[2-[hydroxyiodanuidyl(oxido)amino]-3-methylimidazol-4-yl]ethyl]methanesulfonamide?

The InChIKey is YELCWXNYXGRROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49F2IN12O6S/c1-24(31-21-43-36(46(31)2)51(53)39-52)50(58(3,54)55)27-16-29-30(40-18-27)17-33(49-12-14-56-15-13-49)45-34(29)57-23-25-4-6-26(7-5-25)44-35-41-19-28(20-42-35)48-10-8-47(9-11-48)22-32(37)38/h16-21,24-26,32,52H,4-15,22-23H2,1-3H3,(H,41,42,44)/q-2.

What are the key properties of N-[5-[[4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[1-[2-[hydroxyiodanuidyl(oxido)amino]-3-methylimidazol-4-yl]ethyl]methanesulfonamide?

N-[5-[[4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[1-[2-[hydroxyiodanuidyl(oxido)amino]-3-methylimidazol-4-yl]ethyl]methanesulfonamide has a molecular weight of 942.83 g/mol, XLogP of 0.17, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[1-[2-[hydroxyiodanuidyl(oxido)amino]-3-methylimidazol-4-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 165113407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).