2-[[5-bromo-2-[[1-[2-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide

C38H44BrN9O9S — CID 165099827

About 2-[[5-bromo-2-[[1-[2-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide

2-[[5-bromo-2-[[1-[2-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide (PubChem CID 165099827) has the molecular formula C38H44BrN9O9S and a molecular weight of 882.79 g/mol. Its IUPAC name is 2-[[5-bromo-2-[[1-[2-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[[1-[2-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide
• PubChem CID: 165099827
• Molecular Formula: C38H44BrN9O9S
• Molecular Weight: 882.79 g/mol
• Exact Mass: 881.22
• IUPAC Name: 2-[[5-bromo-2-[[1-[2-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide
• SMILES: Cc1cccc(Nc2nc(NC3CCN(S(=O)(=O)CCNC(=O)CCOCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)ncc2Br)c1C(N)=O
• InChI: InChI=1S/C38H44BrN9O9S/c1-22-5-2-9-27(31(22)33(40)51)44-34-26(39)21-42-38(46-34)43-24-12-16-47(17-13-24)58(55,56)20-15-41-29(49)14-19-57-18-4-7-23-6-3-8-25-32(23)37(54)48(36(25)53)28-10-11-30(50)45-35(28)52/h2-3,5-6,8-9,21,24,28H,4,7,10-20H2,1H3,(H2,40,51)(H,41,49)(H,45,50,52)(H2,42,43,44,46)
• InChIKey: SUHNJHQJJOODCY-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 252.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.79
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	5
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-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide?

The IUPAC name of 2-[[5-bromo-2-[[1-[2-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide (CID 165099827) is 2-[[5-bromo-2-[[1-[2-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide.

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

The canonical SMILES for 2-[[5-bromo-2-[[1-[2-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide is Cc1cccc(Nc2nc(NC3CCN(S(=O)(=O)CCNC(=O)CCOCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)ncc2Br)c1C(N)=O.

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

The InChIKey is SUHNJHQJJOODCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44BrN9O9S/c1-22-5-2-9-27(31(22)33(40)51)44-34-26(39)21-42-38(46-34)43-24-12-16-47(17-13-24)58(55,56)20-15-41-29(49)14-19-57-18-4-7-23-6-3-8-25-32(23)37(54)48(36(25)53)28-10-11-30(50)45-35(28)52/h2-3,5-6,8-9,21,24,28H,4,7,10-20H2,1H3,(H2,40,51)(H,41,49)(H,45,50,52)(H2,42,43,44,46).

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

2-[[5-bromo-2-[[1-[2-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide has a molecular weight of 882.79 g/mol, XLogP of 2.15, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-[[1-[2-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide is sourced from PubChem (CID 165099827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).