6-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexanamide

C39H46N8O7S2 — CID 149067359

About 6-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexanamide

6-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexanamide (PubChem CID 149067359) has the molecular formula C39H46N8O7S2 and a molecular weight of 802.98 g/mol. Its IUPAC name is 6-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexanamide
• PubChem CID: 149067359
• Molecular Formula: C39H46N8O7S2
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.29
• IUPAC Name: 6-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexanamide
• SMILES: Cc1cnc(Nc2ccc(OCCCCCC(=O)NCc3scc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C39H46N8O7S2/c1-24-20-41-38(45-35(24)42-26-9-8-10-28(19-26)56(52,53)46-39(2,3)4)43-25-12-14-27(15-13-25)54-18-7-5-6-11-33(48)40-21-32-29-22-47(37(51)30(29)23-55-32)31-16-17-34(49)44-36(31)50/h8-10,12-15,19-20,23,31,46H,5-7,11,16-18,21-22H2,1-4H3,(H,40,48)(H,44,49,50)(H2,41,42,43,45)
• InChIKey: QNCKVHYQKKTKSC-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 200.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 6-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexanamide?

The IUPAC name of 6-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexanamide (CID 149067359) is 6-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexanamide.

What is the SMILES notation for 6-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexanamide?

The canonical SMILES for 6-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexanamide is Cc1cnc(Nc2ccc(OCCCCCC(=O)NCc3scc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of 6-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexanamide?

The InChIKey is QNCKVHYQKKTKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N8O7S2/c1-24-20-41-38(45-35(24)42-26-9-8-10-28(19-26)56(52,53)46-39(2,3)4)43-25-12-14-27(15-13-25)54-18-7-5-6-11-33(48)40-21-32-29-22-47(37(51)30(29)23-55-32)31-16-17-34(49)44-36(31)50/h8-10,12-15,19-20,23,31,46H,5-7,11,16-18,21-22H2,1-4H3,(H,40,48)(H,44,49,50)(H2,41,42,43,45).

What are the key properties of 6-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexanamide?

6-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexanamide has a molecular weight of 802.98 g/mol, XLogP of 5.43, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexanamide is sourced from PubChem (CID 149067359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).