2-[[5-bromo-2-[[1-[2-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyphenyl]pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C42H44BrFN8O9S — CID 155184701

About 2-[[5-bromo-2-[[1-[2-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyphenyl]pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[5-bromo-2-[[1-[2-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyphenyl]pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155184701) has the molecular formula C42H44BrFN8O9S and a molecular weight of 935.83 g/mol. Its IUPAC name is 2-[[5-bromo-2-[[1-[2-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyphenyl]pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[[1-[2-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyphenyl]pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 155184701
• Molecular Formula: C42H44BrFN8O9S
• Molecular Weight: 935.83 g/mol
• Exact Mass: 934.21
• IUPAC Name: 2-[[5-bromo-2-[[1-[2-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyphenyl]pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: NC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCOCCCCCc3cccc(Oc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)CC2)ncc1Br
• InChI: InChI=1S/C42H44BrFN8O9S/c43-29-24-46-42(50-38(29)48-31-12-6-11-30(44)36(31)37(45)54)47-26-16-18-51(19-17-26)62(58,59)22-21-60-20-3-1-2-7-25-8-4-9-27(23-25)61-33-13-5-10-28-35(33)41(57)52(40(28)56)32-14-15-34(53)49-39(32)55/h4-6,8-13,23-24,26,32H,1-3,7,14-22H2,(H2,45,54)(H,49,53,55)(H2,46,47,48,50)
• InChIKey: NCNGZOOQXBFUFP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 232.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.83
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 2-[[5-bromo-2-[[1-[2-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyphenyl]pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[5-bromo-2-[[1-[2-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyphenyl]pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155184701) is 2-[[5-bromo-2-[[1-[2-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyphenyl]pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[5-bromo-2-[[1-[2-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyphenyl]pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[5-bromo-2-[[1-[2-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyphenyl]pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is NC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCOCCCCCc3cccc(Oc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)CC2)ncc1Br.

What is the InChIKey of 2-[[5-bromo-2-[[1-[2-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyphenyl]pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is NCNGZOOQXBFUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44BrFN8O9S/c43-29-24-46-42(50-38(29)48-31-12-6-11-30(44)36(31)37(45)54)47-26-16-18-51(19-17-26)62(58,59)22-21-60-20-3-1-2-7-25-8-4-9-27(23-25)61-33-13-5-10-28-35(33)41(57)52(40(28)56)32-14-15-34(53)49-39(32)55/h4-6,8-13,23-24,26,32H,1-3,7,14-22H2,(H2,45,54)(H,49,53,55)(H2,46,47,48,50).

What are the key properties of 2-[[5-bromo-2-[[1-[2-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyphenyl]pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[5-bromo-2-[[1-[2-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyphenyl]pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 935.83 g/mol, XLogP of 5.05, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-[[1-[2-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyphenyl]pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155184701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).