N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-6-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanamide

C45H52F3N11O7S — CID 163833236

About N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-6-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanamide

N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-6-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanamide (PubChem CID 163833236) has the molecular formula C45H52F3N11O7S and a molecular weight of 948.04 g/mol. Its IUPAC name is N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-6-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-6-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanamide
• PubChem CID: 163833236
• Molecular Formula: C45H52F3N11O7S
• Molecular Weight: 948.04 g/mol
• Exact Mass: 947.37
• IUPAC Name: N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-6-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanamide
• SMILES: CN(c1ccccc1CNc1nc(Nc2ccc(N3CCN(CCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C45H52F3N11O7S/c1-56(67(2,65)66)35-12-6-5-9-29(35)27-51-40-33(45(46,47)48)28-52-44(55-40)53-30-14-16-31(17-15-30)58-25-23-57(24-26-58)22-7-3-4-13-37(60)50-21-20-49-34-11-8-10-32-39(34)43(64)59(42(32)63)36-18-19-38(61)54-41(36)62/h5-6,8-12,14-17,28,36,49H,3-4,7,13,18-27H2,1-2H3,(H,50,60)(H,54,61,62)(H2,51,52,53,55)
• InChIKey: OFMTUTQVEBJLLO-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 218.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.04
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-6-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanamide?

The IUPAC name of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-6-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanamide (CID 163833236) is N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-6-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanamide.

What is the SMILES notation for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-6-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanamide?

The canonical SMILES for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-6-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanamide is CN(c1ccccc1CNc1nc(Nc2ccc(N3CCN(CCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.

What is the InChIKey of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-6-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanamide?

The InChIKey is OFMTUTQVEBJLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52F3N11O7S/c1-56(67(2,65)66)35-12-6-5-9-29(35)27-51-40-33(45(46,47)48)28-52-44(55-40)53-30-14-16-31(17-15-30)58-25-23-57(24-26-58)22-7-3-4-13-37(60)50-21-20-49-34-11-8-10-32-39(34)43(64)59(42(32)63)36-18-19-38(61)54-41(36)62/h5-6,8-12,14-17,28,36,49H,3-4,7,13,18-27H2,1-2H3,(H,50,60)(H,54,61,62)(H2,51,52,53,55).

What are the key properties of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-6-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanamide?

N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-6-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanamide has a molecular weight of 948.04 g/mol, XLogP of 4.56, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-6-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanamide is sourced from PubChem (CID 163833236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).