N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide

C40H47BrN8O9S — CID 155184807

About N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide

N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide (PubChem CID 155184807) has the molecular formula C40H47BrN8O9S and a molecular weight of 895.83 g/mol. Its IUPAC name is N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide.

Molecular Properties

• Compound Name: N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide
• PubChem CID: 155184807
• Molecular Formula: C40H47BrN8O9S
• Molecular Weight: 895.83 g/mol
• Exact Mass: 894.24
• IUPAC Name: N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]-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)N1CCC(Nc2ncc(Br)c(Nc3cccc4c3OCO4)n2)CC1
• InChI: InChI=1S/C40H47BrN8O9S/c41-27-23-43-40(47-36(27)45-28-10-8-12-31-35(28)58-24-57-31)44-25-16-19-48(20-17-25)59(55)22-18-42-32(50)13-5-3-1-2-4-6-21-56-30-11-7-9-26-34(30)39(54)49(38(26)53)29-14-15-33(51)46-37(29)52/h7-12,23,25,29H,1-6,13-22,24H2,(H,42,50)(H,46,51,52)(H2,43,44,45,47)
• InChIKey: AAFVIQDGAMFBCA-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 210.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.83
LogP ≤ 5	4.58
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-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide?

The IUPAC name of N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide (CID 155184807) is N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide.

What is the SMILES notation for N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide?

The canonical SMILES for N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]-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)N1CCC(Nc2ncc(Br)c(Nc3cccc4c3OCO4)n2)CC1.

What is the InChIKey of N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide?

The InChIKey is AAFVIQDGAMFBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47BrN8O9S/c41-27-23-43-40(47-36(27)45-28-10-8-12-31-35(28)58-24-57-31)44-25-16-19-48(20-17-25)59(55)22-18-42-32(50)13-5-3-1-2-4-6-21-56-30-11-7-9-26-34(30)39(54)49(38(26)53)29-14-15-33(51)46-37(29)52/h7-12,23,25,29H,1-6,13-22,24H2,(H,42,50)(H,46,51,52)(H2,43,44,45,47).

What are the key properties of N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide?

N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide has a molecular weight of 895.83 g/mol, XLogP of 4.58, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide is sourced from PubChem (CID 155184807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).