[[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-methylsulfonylamino]ethyl]-1-methylimidazol-2-yl]-oxidoamino] hypoiodite

C33H45IN11O7S- — CID 165113424

IUPAC[[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-methylsulfonylamino]ethyl]-1-methylimidazol-2-yl]-oxidoamino] hypoiodite
SMILESCC(c1cnc(N([O-])OI)n1C)N(c1cnc2cc(N3CCOCC3)nc(OC3CCC(Nc4ncc(OCCN(C)C)cn4)CC3)c2c1)S(C)(=O)=O
InChIInChI=1S/C33H45IN11O7S/c1-22(29-21-38-33(42(29)4)45(46)52-34)44(53(5,47)48)24-16-27-28(35-18-24)17-30(43-11-13-49-14-12-43)40-31(27)51-25-8-6-23(7-9-25)39-32-36-19-26(20-37-32)50-15-10-41(2)3/h16-23,25H,6-15H2,1-5H3,(H,36,37,39)/q-1
InChIKeySSAOADHRASEWDD-UHFFFAOYSA-N
MW866.76 g/mol
LogP3.85
Rot. Bonds15

About [[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-methylsulfonylamino]ethyl]-1-methylimidazol-2-yl]-oxidoamino] hypoiodite

[[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-methylsulfonylamino]ethyl]-1-methylimidazol-2-yl]-oxidoamino] hypoiodite (PubChem CID 165113424) has the molecular formula C33H45IN11O7S- and a molecular weight of 866.76 g/mol. Its IUPAC name is [[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-methylsulfonylamino]ethyl]-1-methylimidazol-2-yl]-oxidoamino] hypoiodite.

Molecular Properties

Compound Name[[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-methylsulfonylamino]ethyl]-1-methylimidazol-2-yl]-oxidoamino] hypoiodite
PubChem CID165113424
Molecular FormulaC33H45IN11O7S-
Molecular Weight866.76 g/mol
Exact Mass866.23
IUPAC Name[[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-methylsulfonylamino]ethyl]-1-methylimidazol-2-yl]-oxidoamino] hypoiodite
SMILESCC(c1cnc(N([O-])OI)n1C)N(c1cnc2cc(N3CCOCC3)nc(OC3CCC(Nc4ncc(OCCN(C)C)cn4)CC3)c2c1)S(C)(=O)=O
InChIInChI=1S/C33H45IN11O7S/c1-22(29-21-38-33(42(29)4)45(46)52-34)44(53(5,47)48)24-16-27-28(35-18-24)17-30(43-11-13-49-14-12-43)40-31(27)51-25-8-6-23(7-9-25)39-32-36-19-26(20-37-32)50-15-10-41(2)3/h16-23,25H,6-15H2,1-5H3,(H,36,37,39)/q-1
InChIKeySSAOADHRASEWDD-UHFFFAOYSA-N
XLogP3.85
TPSA188.49 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.76
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-methylsulfonylamino]ethyl]-1-methylimidazol-2-yl]-oxidoamino] hypoiodite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-methylsulfonylamino]ethyl]-1-methylimidazol-2-yl]-oxidoamino] hypoiodite?
The IUPAC name of [[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-methylsulfonylamino]ethyl]-1-methylimidazol-2-yl]-oxidoamino] hypoiodite (CID 165113424) is [[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-methylsulfonylamino]ethyl]-1-methylimidazol-2-yl]-oxidoamino] hypoiodite.
What is the SMILES notation for [[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-methylsulfonylamino]ethyl]-1-methylimidazol-2-yl]-oxidoamino] hypoiodite?
The canonical SMILES for [[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-methylsulfonylamino]ethyl]-1-methylimidazol-2-yl]-oxidoamino] hypoiodite is CC(c1cnc(N([O-])OI)n1C)N(c1cnc2cc(N3CCOCC3)nc(OC3CCC(Nc4ncc(OCCN(C)C)cn4)CC3)c2c1)S(C)(=O)=O.
What is the InChIKey of [[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-methylsulfonylamino]ethyl]-1-methylimidazol-2-yl]-oxidoamino] hypoiodite?
The InChIKey is SSAOADHRASEWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45IN11O7S/c1-22(29-21-38-33(42(29)4)45(46)52-34)44(53(5,47)48)24-16-27-28(35-18-24)17-30(43-11-13-49-14-12-43)40-31(27)51-25-8-6-23(7-9-25)39-32-36-19-26(20-37-32)50-15-10-41(2)3/h16-23,25H,6-15H2,1-5H3,(H,36,37,39)/q-1.
What are the key properties of [[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-methylsulfonylamino]ethyl]-1-methylimidazol-2-yl]-oxidoamino] hypoiodite?
[[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-methylsulfonylamino]ethyl]-1-methylimidazol-2-yl]-oxidoamino] hypoiodite has a molecular weight of 866.76 g/mol, XLogP of 3.85, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-methylsulfonylamino]ethyl]-1-methylimidazol-2-yl]-oxidoamino] hypoiodite is sourced from PubChem (CID 165113424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).