2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide

C46H57N11O6S — CID 167418693

About 2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide

2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide (PubChem CID 167418693) has the molecular formula C46H57N11O6S and a molecular weight of 892.10 g/mol. Its IUPAC name is 2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide
• PubChem CID: 167418693
• Molecular Formula: C46H57N11O6S
• Molecular Weight: 892.10 g/mol
• Exact Mass: 891.42
• IUPAC Name: 2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide
• SMILES: Cc1cnc(Nc2ccc(N3CCN(CC(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C46H57N11O6S/c1-30-28-49-45(53-41(30)50-32-11-9-12-34(27-32)64(63)54-46(2,3)4)51-31-15-17-33(18-16-31)56-25-23-55(24-26-56)29-39(59)48-22-8-6-5-7-21-47-36-14-10-13-35-40(36)44(62)57(43(35)61)37-19-20-38(58)52-42(37)60/h9-18,27-28,37,47,54H,5-8,19-26,29H2,1-4H3,(H,48,59)(H,52,58,60)(H2,49,50,51,53)
• InChIKey: IHCNYAJCZRXQHE-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 210.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.10
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide?

The IUPAC name of 2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide (CID 167418693) is 2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide.

What is the SMILES notation for 2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide?

The canonical SMILES for 2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide is Cc1cnc(Nc2ccc(N3CCN(CC(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)NC(C)(C)C)c1.

What is the InChIKey of 2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide?

The InChIKey is IHCNYAJCZRXQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N11O6S/c1-30-28-49-45(53-41(30)50-32-11-9-12-34(27-32)64(63)54-46(2,3)4)51-31-15-17-33(18-16-31)56-25-23-55(24-26-56)29-39(59)48-22-8-6-5-7-21-47-36-14-10-13-35-40(36)44(62)57(43(35)61)37-19-20-38(58)52-42(37)60/h9-18,27-28,37,47,54H,5-8,19-26,29H2,1-4H3,(H,48,59)(H,52,58,60)(H2,49,50,51,53).

What are the key properties of 2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide?

2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide has a molecular weight of 892.10 g/mol, XLogP of 4.99, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide is sourced from PubChem (CID 167418693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).