1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea

C38H45N9O7S2 — CID 134608465

About 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea

1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea (PubChem CID 134608465) has the molecular formula C38H45N9O7S2 and a molecular weight of 803.97 g/mol. Its IUPAC name is 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
• PubChem CID: 134608465
• Molecular Formula: C38H45N9O7S2
• Molecular Weight: 803.97 g/mol
• Exact Mass: 803.29
• IUPAC Name: 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
• SMILES: Cc1cnc(Nc2ccc(OCCCNC(=O)NCc3scc4c3CN(C3CCCC(=O)NC3=O)C4=O)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C38H45N9O7S2/c1-23-19-40-36(45-33(23)42-25-8-5-9-27(18-25)56(52,53)46-38(2,3)4)43-24-12-14-26(15-13-24)54-17-7-16-39-37(51)41-20-31-28-21-47(35(50)29(28)22-55-31)30-10-6-11-32(48)44-34(30)49/h5,8-9,12-15,18-19,22,30,46H,6-7,10-11,16-17,20-21H2,1-4H3,(H2,39,41,51)(H,44,48,49)(H2,40,42,43,45)
• InChIKey: UITSJWUQBXULSM-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 212.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.97
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	6
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 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?

The IUPAC name of 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea (CID 134608465) is 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea.

What is the SMILES notation for 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?

The canonical SMILES for 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea is Cc1cnc(Nc2ccc(OCCCNC(=O)NCc3scc4c3CN(C3CCCC(=O)NC3=O)C4=O)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?

The InChIKey is UITSJWUQBXULSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N9O7S2/c1-23-19-40-36(45-33(23)42-25-8-5-9-27(18-25)56(52,53)46-38(2,3)4)43-24-12-14-26(15-13-24)54-17-7-16-39-37(51)41-20-31-28-21-47(35(50)29(28)22-55-31)30-10-6-11-32(48)44-34(30)49/h5,8-9,12-15,18-19,22,30,46H,6-7,10-11,16-17,20-21H2,1-4H3,(H2,39,41,51)(H,44,48,49)(H2,40,42,43,45).

What are the key properties of 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?

1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea has a molecular weight of 803.97 g/mol, XLogP of 4.83, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea is sourced from PubChem (CID 134608465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).