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;methane

C27H42N6O5 — CID 157346410

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;methane

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;methane (PubChem CID 157346410) has the molecular formula C27H42N6O5 and a molecular weight of 530.67 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;methane.

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;methane
• PubChem CID: 157346410
• Molecular Formula: C27H42N6O5
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.32
• 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;methane
• SMILES: C.CNCCCN(C)Cc1c[nH]c2ncnc(Nc3cc(OCC(=O)OC(C)(C)C)c(OC)cc3OC)c12
• InChI: InChI=1S/C26H38N6O5.CH4/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);1H4
• InChIKey: BHAGXAYIHUZOFE-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 122.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.12
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;methane?

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;methane (CID 157346410) 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;methane.

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;methane?

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;methane is C.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;methane?

The InChIKey is BHAGXAYIHUZOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O5.CH4/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);1H4.

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;methane?

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;methane has a molecular weight of 530.67 g/mol, XLogP of 4.12, 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;methane is sourced from PubChem (CID 157346410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).