N-[4-[methyl-[4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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

C61H83N11O12S — CID 72541676

About N-[4-[methyl-[4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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

N-[4-[methyl-[4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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 (PubChem CID 72541676) has the molecular formula C61H83N11O12S and a molecular weight of 1194.47 g/mol. Its IUPAC name is N-[4-[methyl-[4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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.

Molecular Properties

• Compound Name: N-[4-[methyl-[4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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
• PubChem CID: 72541676
• Molecular Formula: C61H83N11O12S
• Molecular Weight: 1194.47 g/mol
• Exact Mass: 1193.59
• IUPAC Name: N-[4-[methyl-[4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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
• SMILES: CN(CC=CC(=O)Nc1cc(Nc2cc(Oc3ccc(Oc4ccccc4)cc3)ncn2)cc(C(=O)N2CCOCC2)c1)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C61H83N11O12S/c1-71(27-8-7-24-62-55(74)17-9-18-56(75)64-26-12-32-80-36-38-82-37-35-79-31-11-25-63-54(73)16-6-5-15-52-59-51(43-85-52)69-61(78)70-59)28-10-19-57(76)68-47-40-45(60(77)72-29-33-81-34-30-72)39-46(41-47)67-53-42-58(66-44-65-53)84-50-22-20-49(21-23-50)83-48-13-3-2-4-14-48/h2-4,10,13-14,19-23,39-42,44,51-52,59H,5-9,11-12,15-18,24-38,43H2,1H3,(H,62,74)(H,63,73)(H,64,75)(H,68,76)(H,65,66,67)(H2,69,70,78)
• InChIKey: DZJQRKQLCBGRJV-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 274.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 39
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1194.47
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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?

The IUPAC name of N-[4-[methyl-[4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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 (CID 72541676) is N-[4-[methyl-[4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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.

What is the SMILES notation for N-[4-[methyl-[4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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?

The canonical SMILES for N-[4-[methyl-[4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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 is CN(CC=CC(=O)Nc1cc(Nc2cc(Oc3ccc(Oc4ccccc4)cc3)ncn2)cc(C(=O)N2CCOCC2)c1)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC1SCC2NC(=O)NC21.

What is the InChIKey of N-[4-[methyl-[4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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?

The InChIKey is DZJQRKQLCBGRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H83N11O12S/c1-71(27-8-7-24-62-55(74)17-9-18-56(75)64-26-12-32-80-36-38-82-37-35-79-31-11-25-63-54(73)16-6-5-15-52-59-51(43-85-52)69-61(78)70-59)28-10-19-57(76)68-47-40-45(60(77)72-29-33-81-34-30-72)39-46(41-47)67-53-42-58(66-44-65-53)84-50-22-20-49(21-23-50)83-48-13-3-2-4-14-48/h2-4,10,13-14,19-23,39-42,44,51-52,59H,5-9,11-12,15-18,24-38,43H2,1H3,(H,62,74)(H,63,73)(H,64,75)(H,68,76)(H,65,66,67)(H2,69,70,78).

What are the key properties of N-[4-[methyl-[4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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?

N-[4-[methyl-[4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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 has a molecular weight of 1194.47 g/mol, XLogP of 6.56, 39 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[methyl-[4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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 is sourced from PubChem (CID 72541676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).