N-[5-[[2-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide

C42H46F3N9O6S — CID 164588071

About N-[5-[[2-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide

N-[5-[[2-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide (PubChem CID 164588071) has the molecular formula C42H46F3N9O6S and a molecular weight of 861.95 g/mol. Its IUPAC name is N-[5-[[2-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[5-[[2-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 164588071
• Molecular Formula: C42H46F3N9O6S
• Molecular Weight: 861.95 g/mol
• Exact Mass: 861.32
• IUPAC Name: N-[5-[[2-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide
• SMILES: Cc1cnc(Nc2cc(F)c(C3CCN(CCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c(F)c2)nc1Nc1ccc(F)c(NS(=O)(=O)C(C)(C)C)c1
• InChI: InChI=1S/C42H46F3N9O6S/c1-23-22-47-41(51-37(23)48-26-7-9-30(43)33(21-26)52-61(59,60)42(2,3)4)49-27-19-31(44)36(32(45)20-27)24-12-16-53(17-13-24)15-5-14-46-25-6-8-28-29(18-25)40(58)54(39(28)57)34-10-11-35(55)50-38(34)56/h6-9,18-22,24,34,46,52H,5,10-17H2,1-4H3,(H,50,55,56)(H2,47,48,49,51)
• InChIKey: UINHTCRKGIYBKE-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 194.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.95
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide?

The IUPAC name of N-[5-[[2-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide (CID 164588071) is N-[5-[[2-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide.

What is the SMILES notation for N-[5-[[2-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide?

The canonical SMILES for N-[5-[[2-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide is Cc1cnc(Nc2cc(F)c(C3CCN(CCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c(F)c2)nc1Nc1ccc(F)c(NS(=O)(=O)C(C)(C)C)c1.

What is the InChIKey of N-[5-[[2-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide?

The InChIKey is UINHTCRKGIYBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F3N9O6S/c1-23-22-47-41(51-37(23)48-26-7-9-30(43)33(21-26)52-61(59,60)42(2,3)4)49-27-19-31(44)36(32(45)20-27)24-12-16-53(17-13-24)15-5-14-46-25-6-8-28-29(18-25)40(58)54(39(28)57)34-10-11-35(55)50-38(34)56/h6-9,18-22,24,34,46,52H,5,10-17H2,1-4H3,(H,50,55,56)(H2,47,48,49,51).

What are the key properties of N-[5-[[2-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide?

N-[5-[[2-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 861.95 g/mol, XLogP of 6.31, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 164588071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).