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

C43H49F2N9O6S — CID 164588070

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

N-[5-[[2-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide (PubChem CID 164588070) has the molecular formula C43H49F2N9O6S and a molecular weight of 857.98 g/mol. Its IUPAC name is N-[5-[[2-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[5-[[2-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 164588070
• Molecular Formula: C43H49F2N9O6S
• Molecular Weight: 857.98 g/mol
• Exact Mass: 857.35
• IUPAC Name: N-[5-[[2-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide
• SMILES: Cc1cnc(Nc2ccc(C3CCN(CCCCNc4ccc5c(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/C43H49F2N9O6S/c1-25-24-47-42(51-38(25)48-29-9-12-33(44)35(23-29)52-61(59,60)43(2,3)4)49-28-8-10-30(34(45)22-28)26-15-19-53(20-16-26)18-6-5-17-46-27-7-11-31-32(21-27)41(58)54(40(31)57)36-13-14-37(55)50-39(36)56/h7-12,21-24,26,36,46,52H,5-6,13-20H2,1-4H3,(H,50,55,56)(H2,47,48,49,51)
• InChIKey: ZMFYBHJGODFHFA-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 194.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.98
LogP ≤ 5	6.56
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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide?

The IUPAC name of N-[5-[[2-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide (CID 164588070) is N-[5-[[2-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide.

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

The canonical SMILES for N-[5-[[2-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide is Cc1cnc(Nc2ccc(C3CCN(CCCCNc4ccc5c(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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide?

The InChIKey is ZMFYBHJGODFHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F2N9O6S/c1-25-24-47-42(51-38(25)48-29-9-12-33(44)35(23-29)52-61(59,60)43(2,3)4)49-28-8-10-30(34(45)22-28)26-15-19-53(20-16-26)18-6-5-17-46-27-7-11-31-32(21-27)41(58)54(40(31)57)36-13-14-37(55)50-39(36)56/h7-12,21-24,26,36,46,52H,5-6,13-20H2,1-4H3,(H,50,55,56)(H2,47,48,49,51).

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

N-[5-[[2-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 857.98 g/mol, XLogP of 6.56, 14 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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 164588070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).