3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione

C26H34ClN7O4 — CID 66995859

About 3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione

3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione (PubChem CID 66995859) has the molecular formula C26H34ClN7O4 and a molecular weight of 544.06 g/mol. Its IUPAC name is 3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione
• PubChem CID: 66995859
• Molecular Formula: C26H34ClN7O4
• Molecular Weight: 544.06 g/mol
• Exact Mass: 543.24
• IUPAC Name: 3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione
• SMILES: CCCn1c(=O)c2c(nc(Cc3cnoc3Cl)n2CCNCC(O)CC)n(CCc2ccccc2N)c1=O
• InChI: InChI=1S/C26H34ClN7O4/c1-3-11-34-25(36)22-24(33(26(34)37)12-9-17-7-5-6-8-20(17)28)31-21(14-18-15-30-38-23(18)27)32(22)13-10-29-16-19(35)4-2/h5-8,15,19,29,35H,3-4,9-14,16,28H2,1-2H3
• InChIKey: YIMADIXABJVZFR-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 146.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.06
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione?

The IUPAC name of 3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione (CID 66995859) is 3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione.

What is the SMILES notation for 3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione?

The canonical SMILES for 3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3cnoc3Cl)n2CCNCC(O)CC)n(CCc2ccccc2N)c1=O.

What is the InChIKey of 3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione?

The InChIKey is YIMADIXABJVZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN7O4/c1-3-11-34-25(36)22-24(33(26(34)37)12-9-17-7-5-6-8-20(17)28)31-21(14-18-15-30-38-23(18)27)32(22)13-10-29-16-19(35)4-2/h5-8,15,19,29,35H,3-4,9-14,16,28H2,1-2H3.

What are the key properties of 3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione?

3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione has a molecular weight of 544.06 g/mol, XLogP of 2.19, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione is sourced from PubChem (CID 66995859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).