tert-butyl 2-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate

C26H38N6O5 — CID 59442249

About tert-butyl 2-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate

tert-butyl 2-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate (PubChem CID 59442249) has the molecular formula C26H38N6O5 and a molecular weight of 514.63 g/mol. Its IUPAC name is tert-butyl 2-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
• PubChem CID: 59442249
• Molecular Formula: C26H38N6O5
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.29
• IUPAC Name: tert-butyl 2-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
• SMILES: CNCCCN(C)Cc1c[nH]c2ncnc(Nc3cc(OCC(=O)OC(C)(C)C)c(OC)cc3OC)c12
• InChI: InChI=1S/C26H38N6O5/c1-26(2,3)37-22(33)15-36-21-11-18(19(34-6)12-20(21)35-7)31-25-23-17(13-28-24(23)29-16-30-25)14-32(5)10-8-9-27-4/h11-13,16,27H,8-10,14-15H2,1-7H3,(H2,28,29,30,31)
• InChIKey: ZBAZWRATKUCQJP-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 122.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate?

The IUPAC name of tert-butyl 2-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate (CID 59442249) is tert-butyl 2-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate.

What is the SMILES notation for tert-butyl 2-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate?

The canonical SMILES for tert-butyl 2-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate is CNCCCN(C)Cc1c[nH]c2ncnc(Nc3cc(OCC(=O)OC(C)(C)C)c(OC)cc3OC)c12.

What is the InChIKey of tert-butyl 2-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate?

The InChIKey is ZBAZWRATKUCQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O5/c1-26(2,3)37-22(33)15-36-21-11-18(19(34-6)12-20(21)35-7)31-25-23-17(13-28-24(23)29-16-30-25)14-32(5)10-8-9-27-4/h11-13,16,27H,8-10,14-15H2,1-7H3,(H2,28,29,30,31).

What are the key properties of tert-butyl 2-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate?

tert-butyl 2-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate has a molecular weight of 514.63 g/mol, XLogP of 3.48, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate is sourced from PubChem (CID 59442249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).