2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate

C32H36BrN7O4S — CID 118912892

About 2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate

2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate (PubChem CID 118912892) has the molecular formula C32H36BrN7O4S and a molecular weight of 694.66 g/mol. Its IUPAC name is 2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate.

Molecular Properties

• Compound Name: 2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate
• PubChem CID: 118912892
• Molecular Formula: C32H36BrN7O4S
• Molecular Weight: 694.66 g/mol
• Exact Mass: 693.17
• IUPAC Name: 2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(CCOS(=O)(=O)c3ccc(Br)cc3)c3ccccc23)n1
• InChI: InChI=1S/C32H36BrN7O4S/c1-38(2)15-16-39(3)30-20-31(43-4)28(19-26(30)34)37-32-35-14-13-27(36-32)25-21-40(29-8-6-5-7-24(25)29)17-18-44-45(41,42)23-11-9-22(33)10-12-23/h5-14,19-21H,15-18,34H2,1-4H3,(H,35,36,37)
• InChIKey: SJBLOPUQGYHLSG-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.66
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate?

The IUPAC name of 2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate (CID 118912892) is 2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate.

What is the SMILES notation for 2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate?

The canonical SMILES for 2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(CCOS(=O)(=O)c3ccc(Br)cc3)c3ccccc23)n1.

What is the InChIKey of 2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate?

The InChIKey is SJBLOPUQGYHLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrN7O4S/c1-38(2)15-16-39(3)30-20-31(43-4)28(19-26(30)34)37-32-35-14-13-27(36-32)25-21-40(29-8-6-5-7-24(25)29)17-18-44-45(41,42)23-11-9-22(33)10-12-23/h5-14,19-21H,15-18,34H2,1-4H3,(H,35,36,37).

What are the key properties of 2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate?

2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate has a molecular weight of 694.66 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate is sourced from PubChem (CID 118912892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).