N'-[2-[4-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]butanediamide

C40H47BrFN11O9S — CID 155184651

About N'-[2-[4-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]butanediamide

N'-[2-[4-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]butanediamide (PubChem CID 155184651) has the molecular formula C40H47BrFN11O9S and a molecular weight of 956.85 g/mol. Its IUPAC name is N'-[2-[4-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]butanediamide.

Molecular Properties

• Compound Name: N'-[2-[4-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]butanediamide
• PubChem CID: 155184651
• Molecular Formula: C40H47BrFN11O9S
• Molecular Weight: 956.85 g/mol
• Exact Mass: 955.24
• IUPAC Name: N'-[2-[4-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]butanediamide
• SMILES: NC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCC(=O)NCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ncc1Br
• InChI: InChI=1S/C40H47BrFN11O9S/c41-25-22-47-40(51-36(25)49-28-9-5-7-26(42)34(28)35(43)57)48-23-14-19-52(20-15-23)63(61,62)21-18-46-31(55)13-12-30(54)45-17-3-1-2-16-44-27-8-4-6-24-33(27)39(60)53(38(24)59)29-10-11-32(56)50-37(29)58/h4-9,22-23,29,44H,1-3,10-21H2,(H2,43,57)(H,45,54)(H,46,55)(H,50,56,58)(H2,47,48,49,51)
• InChIKey: YAJNMGDHMKNXTQ-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 284.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.85
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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'-[2-[4-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]butanediamide?

The IUPAC name of N'-[2-[4-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]butanediamide (CID 155184651) is N'-[2-[4-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]butanediamide.

What is the SMILES notation for N'-[2-[4-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]butanediamide?

The canonical SMILES for N'-[2-[4-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]butanediamide is NC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCC(=O)NCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ncc1Br.

What is the InChIKey of N'-[2-[4-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]butanediamide?

The InChIKey is YAJNMGDHMKNXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47BrFN11O9S/c41-25-22-47-40(51-36(25)49-28-9-5-7-26(42)34(28)35(43)57)48-23-14-19-52(20-15-23)63(61,62)21-18-46-31(55)13-12-30(54)45-17-3-1-2-16-44-27-8-4-6-24-33(27)39(60)53(38(24)59)29-10-11-32(56)50-37(29)58/h4-9,22-23,29,44H,1-3,10-21H2,(H2,43,57)(H,45,54)(H,46,55)(H,50,56,58)(H2,47,48,49,51).

What are the key properties of N'-[2-[4-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]butanediamide?

N'-[2-[4-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]butanediamide has a molecular weight of 956.85 g/mol, XLogP of 2.12, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[4-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]butanediamide is sourced from PubChem (CID 155184651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).