4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C25H29N5O3 — CID 58129977

About 4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58129977) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 58129977
• Molecular Formula: C25H29N5O3
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.23
• IUPAC Name: 4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COCCOc1nc(N)c2c(n1)N(Cc1ccc(CN(C)Cc3ccccc3)cc1)C(=O)C2
• InChI: InChI=1S/C25H29N5O3/c1-29(15-18-6-4-3-5-7-18)16-19-8-10-20(11-9-19)17-30-22(31)14-21-23(26)27-25(28-24(21)30)33-13-12-32-2/h3-11H,12-17H2,1-2H3,(H2,26,27,28)
• InChIKey: WWXOOXHUIGJBII-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 93.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58129977) is 4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCOc1nc(N)c2c(n1)N(Cc1ccc(CN(C)Cc3ccccc3)cc1)C(=O)C2.

What is the InChIKey of 4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is WWXOOXHUIGJBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-29(15-18-6-4-3-5-7-18)16-19-8-10-20(11-9-19)17-30-22(31)14-21-23(26)27-25(28-24(21)30)33-13-12-32-2/h3-11H,12-17H2,1-2H3,(H2,26,27,28).

What are the key properties of 4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 447.54 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58129977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).