N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid

C51H75FIN11O8S2 — CID 143919247

About N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid

N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid (PubChem CID 143919247) has the molecular formula C51H75FIN11O8S2 and a molecular weight of 1180.27 g/mol. Its IUPAC name is N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid.

Molecular Properties

• Compound Name: N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid
• PubChem CID: 143919247
• Molecular Formula: C51H75FIN11O8S2
• Molecular Weight: 1180.27 g/mol
• Exact Mass: 1179.43
• IUPAC Name: N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid
• SMILES: Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/CN(C)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC4SCC5NC(=O)NC54)c3)ncc2F)c1.SI
• InChI: InChI=1S/C51H74FN11O8S.HIS/c1-37-13-7-14-38(33-37)58-49-41(52)35-56-50(62-49)59-40-16-8-15-39(34-40)57-47(67)21-10-26-63(2)25-6-5-22-53-45(65)19-9-20-46(66)55-24-12-28-70-30-32-71-31-29-69-27-11-23-54-44(64)18-4-3-17-43-48-42(36-72-43)60-51(68)61-48;1-2/h7-8,10,13-16,21,33-35,42-43,48H,3-6,9,11-12,17-20,22-32,36H2,1-2H3,(H,53,65)(H,54,64)(H,55,66)(H,57,67)(H2,60,61,68)(H2,56,58,59,62);2H/b21-10+
• InChIKey: LWZPHGILQTZGSP-FYEZMLSJSA-N
• XLogP: 6.96
• TPSA: 238.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1180.27
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid?

The IUPAC name of N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid (CID 143919247) is N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid.

What is the SMILES notation for N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid?

The canonical SMILES for N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid is Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/CN(C)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC4SCC5NC(=O)NC54)c3)ncc2F)c1.SI.

What is the InChIKey of N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid?

The InChIKey is LWZPHGILQTZGSP-FYEZMLSJSA-N. The full InChI is InChI=1S/C51H74FN11O8S.HIS/c1-37-13-7-14-38(33-37)58-49-41(52)35-56-50(62-49)59-40-16-8-15-39(34-40)57-47(67)21-10-26-63(2)25-6-5-22-53-45(65)19-9-20-46(66)55-24-12-28-70-30-32-71-31-29-69-27-11-23-54-44(64)18-4-3-17-43-48-42(36-72-43)60-51(68)61-48;1-2/h7-8,10,13-16,21,33-35,42-43,48H,3-6,9,11-12,17-20,22-32,36H2,1-2H3,(H,53,65)(H,54,64)(H,55,66)(H,57,67)(H2,60,61,68)(H2,56,58,59,62);2H/b21-10+;.

What are the key properties of N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid?

N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid has a molecular weight of 1180.27 g/mol, XLogP of 6.96, 36 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid is sourced from PubChem (CID 143919247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).