N-[2-[4-[[5-bromo-4-(2,3-dihydro-1-benzofuran-7-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide

C41H49BrN8O9S — CID 165006028

About N-[2-[4-[[5-bromo-4-(2,3-dihydro-1-benzofuran-7-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide

N-[2-[4-[[5-bromo-4-(2,3-dihydro-1-benzofuran-7-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide (PubChem CID 165006028) has the molecular formula C41H49BrN8O9S and a molecular weight of 909.86 g/mol. Its IUPAC name is N-[2-[4-[[5-bromo-4-(2,3-dihydro-1-benzofuran-7-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide.

Molecular Properties

• Compound Name: N-[2-[4-[[5-bromo-4-(2,3-dihydro-1-benzofuran-7-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide
• PubChem CID: 165006028
• Molecular Formula: C41H49BrN8O9S
• Molecular Weight: 909.86 g/mol
• Exact Mass: 908.25
• IUPAC Name: N-[2-[4-[[5-bromo-4-(2,3-dihydro-1-benzofuran-7-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide
• SMILES: O=C(CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc4c3OCC4)n2)CC1
• InChI: InChI=1S/C41H49BrN8O9S/c42-29-25-44-41(48-37(29)46-30-11-7-9-26-18-23-59-36(26)30)45-27-16-20-49(21-17-27)60(56,57)24-19-43-33(51)13-5-3-1-2-4-6-22-58-32-12-8-10-28-35(32)40(55)50(39(28)54)31-14-15-34(52)47-38(31)53/h7-12,25,27,31H,1-6,13-24H2,(H,43,51)(H,47,52,53)(H2,44,45,46,48)
• InChIKey: CCMDXHPIIPMFPX-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 218.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.86
LogP ≤ 5	4.45
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 N-[2-[4-[[5-bromo-4-(2,3-dihydro-1-benzofuran-7-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide?

The IUPAC name of N-[2-[4-[[5-bromo-4-(2,3-dihydro-1-benzofuran-7-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide (CID 165006028) is N-[2-[4-[[5-bromo-4-(2,3-dihydro-1-benzofuran-7-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide.

What is the SMILES notation for N-[2-[4-[[5-bromo-4-(2,3-dihydro-1-benzofuran-7-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide?

The canonical SMILES for N-[2-[4-[[5-bromo-4-(2,3-dihydro-1-benzofuran-7-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide is O=C(CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc4c3OCC4)n2)CC1.

What is the InChIKey of N-[2-[4-[[5-bromo-4-(2,3-dihydro-1-benzofuran-7-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide?

The InChIKey is CCMDXHPIIPMFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49BrN8O9S/c42-29-25-44-41(48-37(29)46-30-11-7-9-26-18-23-59-36(26)30)45-27-16-20-49(21-17-27)60(56,57)24-19-43-33(51)13-5-3-1-2-4-6-22-58-32-12-8-10-28-35(32)40(55)50(39(28)54)31-14-15-34(52)47-38(31)53/h7-12,25,27,31H,1-6,13-24H2,(H,43,51)(H,47,52,53)(H2,44,45,46,48).

What are the key properties of N-[2-[4-[[5-bromo-4-(2,3-dihydro-1-benzofuran-7-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide?

N-[2-[4-[[5-bromo-4-(2,3-dihydro-1-benzofuran-7-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide has a molecular weight of 909.86 g/mol, XLogP of 4.45, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[5-bromo-4-(2,3-dihydro-1-benzofuran-7-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide is sourced from PubChem (CID 165006028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).