4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropoxy]-3-methylbutyl]piperidin-4-yl]-2-fluorobenzamide

C49H60ClFN10O8S — CID 164588078

About 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropoxy]-3-methylbutyl]piperidin-4-yl]-2-fluorobenzamide

4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropoxy]-3-methylbutyl]piperidin-4-yl]-2-fluorobenzamide (PubChem CID 164588078) has the molecular formula C49H60ClFN10O8S and a molecular weight of 1003.60 g/mol. Its IUPAC name is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropoxy]-3-methylbutyl]piperidin-4-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropoxy]-3-methylbutyl]piperidin-4-yl]-2-fluorobenzamide
• PubChem CID: 164588078
• Molecular Formula: C49H60ClFN10O8S
• Molecular Weight: 1003.60 g/mol
• Exact Mass: 1002.40
• IUPAC Name: 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropoxy]-3-methylbutyl]piperidin-4-yl]-2-fluorobenzamide
• SMILES: Cc1cnc(Nc2ccc(C(=O)NC3CCN(CCC(C)(C)OCC(C)(C)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
• InChI: InChI=1S/C49H60ClFN10O8S/c1-28-26-52-46(57-41(28)53-31-13-15-34(50)37(25-31)59-70(67,68)47(2,3)4)55-30-12-14-32(35(51)24-30)42(63)54-29-18-21-60(22-19-29)23-20-49(7,8)69-27-48(5,6)58-36-11-9-10-33-40(36)45(66)61(44(33)65)38-16-17-39(62)56-43(38)64/h9-15,24-26,29,38,58-59H,16-23,27H2,1-8H3,(H,54,63)(H,56,62,64)(H2,52,53,55,57)
• InChIKey: ZEWBFRXQUCVEPK-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 233.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1003.60
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropoxy]-3-methylbutyl]piperidin-4-yl]-2-fluorobenzamide?

The IUPAC name of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropoxy]-3-methylbutyl]piperidin-4-yl]-2-fluorobenzamide (CID 164588078) is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropoxy]-3-methylbutyl]piperidin-4-yl]-2-fluorobenzamide.

What is the SMILES notation for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropoxy]-3-methylbutyl]piperidin-4-yl]-2-fluorobenzamide?

The canonical SMILES for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropoxy]-3-methylbutyl]piperidin-4-yl]-2-fluorobenzamide is Cc1cnc(Nc2ccc(C(=O)NC3CCN(CCC(C)(C)OCC(C)(C)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.

What is the InChIKey of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropoxy]-3-methylbutyl]piperidin-4-yl]-2-fluorobenzamide?

The InChIKey is ZEWBFRXQUCVEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60ClFN10O8S/c1-28-26-52-46(57-41(28)53-31-13-15-34(50)37(25-31)59-70(67,68)47(2,3)4)55-30-12-14-32(35(51)24-30)42(63)54-29-18-21-60(22-19-29)23-20-49(7,8)69-27-48(5,6)58-36-11-9-10-33-40(36)45(66)61(44(33)65)38-16-17-39(62)56-43(38)64/h9-15,24-26,29,38,58-59H,16-23,27H2,1-8H3,(H,54,63)(H,56,62,64)(H2,52,53,55,57).

What are the key properties of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropoxy]-3-methylbutyl]piperidin-4-yl]-2-fluorobenzamide?

4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropoxy]-3-methylbutyl]piperidin-4-yl]-2-fluorobenzamide has a molecular weight of 1003.60 g/mol, XLogP of 7.28, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropoxy]-3-methylbutyl]piperidin-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 164588078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).