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

C46H54F2N10O6S — CID 171457124

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

N-[5-[[2-[4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide (PubChem CID 171457124) has the molecular formula C46H54F2N10O6S and a molecular weight of 913.06 g/mol. Its IUPAC name is N-[5-[[2-[4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]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-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 171457124
• Molecular Formula: C46H54F2N10O6S
• Molecular Weight: 913.06 g/mol
• Exact Mass: 912.39
• IUPAC Name: N-[5-[[2-[4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide
• SMILES: Cc1cnc(Nc2ccc(C3CCN(CCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)nc1Nc1ccc(F)c(NS(=O)(=O)C(C)(C)C)c1
• InChI: InChI=1S/C46H54F2N10O6S/c1-28-27-49-45(53-41(28)50-31-7-11-36(47)38(25-31)54-65(63,64)46(2,3)4)51-30-6-9-33(37(48)24-30)29-14-18-55(19-15-29)16-5-17-56-20-22-57(23-21-56)32-8-10-34-35(26-32)44(62)58(43(34)61)39-12-13-40(59)52-42(39)60/h6-11,24-27,29,39,54H,5,12-23H2,1-4H3,(H,52,59,60)(H2,49,50,51,53)
• InChIKey: FWUMIYUZOBGUPU-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 189.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.06
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]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-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide (CID 171457124) is N-[5-[[2-[4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]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-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]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-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide is Cc1cnc(Nc2ccc(C3CCN(CCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide?

The InChIKey is FWUMIYUZOBGUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54F2N10O6S/c1-28-27-49-45(53-41(28)50-31-7-11-36(47)38(25-31)54-65(63,64)46(2,3)4)51-30-6-9-33(37(48)24-30)29-14-18-55(19-15-29)16-5-17-56-20-22-57(23-21-56)32-8-10-34-35(26-32)44(62)58(43(34)61)39-12-13-40(59)52-42(39)60/h6-11,24-27,29,39,54H,5,12-23H2,1-4H3,(H,52,59,60)(H2,49,50,51,53).

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

N-[5-[[2-[4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 913.06 g/mol, XLogP of 5.88, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-[4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 171457124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).