tert-butyl 3-[2-[3-acetamido-4-[2-(dimethylamino)ethyl-methylamino]-5-fluoroanilino]-7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]indole-1-carboxylate

C39H43FN8O5S — CID 171779649

About tert-butyl 3-[2-[3-acetamido-4-[2-(dimethylamino)ethyl-methylamino]-5-fluoroanilino]-7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]indole-1-carboxylate

tert-butyl 3-[2-[3-acetamido-4-[2-(dimethylamino)ethyl-methylamino]-5-fluoroanilino]-7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]indole-1-carboxylate (PubChem CID 171779649) has the molecular formula C39H43FN8O5S and a molecular weight of 754.89 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-acetamido-4-[2-(dimethylamino)ethyl-methylamino]-5-fluoroanilino]-7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[3-acetamido-4-[2-(dimethylamino)ethyl-methylamino]-5-fluoroanilino]-7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]indole-1-carboxylate
• PubChem CID: 171779649
• Molecular Formula: C39H43FN8O5S
• Molecular Weight: 754.89 g/mol
• Exact Mass: 754.31
• IUPAC Name: tert-butyl 3-[2-[3-acetamido-4-[2-(dimethylamino)ethyl-methylamino]-5-fluoroanilino]-7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]indole-1-carboxylate
• SMILES: CC(=O)Nc1cc(Nc2nc(-c3cn(C(=O)OC(C)(C)C)c4ccccc34)c3ccn(S(=O)(=O)Cc4ccccc4)c3n2)cc(F)c1N(C)CCN(C)C
• InChI: InChI=1S/C39H43FN8O5S/c1-25(49)41-32-22-27(21-31(40)35(32)46(7)20-19-45(5)6)42-37-43-34(30-23-47(38(50)53-39(2,3)4)33-16-12-11-15-28(30)33)29-17-18-48(36(29)44-37)54(51,52)24-26-13-9-8-10-14-26/h8-18,21-23H,19-20,24H2,1-7H3,(H,41,49)(H,42,43,44)
• InChIKey: NZAVHOUMIPUGTB-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 143.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.89
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-acetamido-4-[2-(dimethylamino)ethyl-methylamino]-5-fluoroanilino]-7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[3-acetamido-4-[2-(dimethylamino)ethyl-methylamino]-5-fluoroanilino]-7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]indole-1-carboxylate (CID 171779649) is tert-butyl 3-[2-[3-acetamido-4-[2-(dimethylamino)ethyl-methylamino]-5-fluoroanilino]-7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[3-acetamido-4-[2-(dimethylamino)ethyl-methylamino]-5-fluoroanilino]-7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[3-acetamido-4-[2-(dimethylamino)ethyl-methylamino]-5-fluoroanilino]-7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]indole-1-carboxylate is CC(=O)Nc1cc(Nc2nc(-c3cn(C(=O)OC(C)(C)C)c4ccccc34)c3ccn(S(=O)(=O)Cc4ccccc4)c3n2)cc(F)c1N(C)CCN(C)C.

What is the InChIKey of tert-butyl 3-[2-[3-acetamido-4-[2-(dimethylamino)ethyl-methylamino]-5-fluoroanilino]-7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]indole-1-carboxylate?

The InChIKey is NZAVHOUMIPUGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN8O5S/c1-25(49)41-32-22-27(21-31(40)35(32)46(7)20-19-45(5)6)42-37-43-34(30-23-47(38(50)53-39(2,3)4)33-16-12-11-15-28(30)33)29-17-18-48(36(29)44-37)54(51,52)24-26-13-9-8-10-14-26/h8-18,21-23H,19-20,24H2,1-7H3,(H,41,49)(H,42,43,44).

What are the key properties of tert-butyl 3-[2-[3-acetamido-4-[2-(dimethylamino)ethyl-methylamino]-5-fluoroanilino]-7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]indole-1-carboxylate?

tert-butyl 3-[2-[3-acetamido-4-[2-(dimethylamino)ethyl-methylamino]-5-fluoroanilino]-7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]indole-1-carboxylate has a molecular weight of 754.89 g/mol, XLogP of 7.05, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[3-acetamido-4-[2-(dimethylamino)ethyl-methylamino]-5-fluoroanilino]-7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]indole-1-carboxylate is sourced from PubChem (CID 171779649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).