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

C26H35FN8O4 — CID 66996437

IUPAC3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3ncc(F)o3)n2CCNCC(O)CC)n(CCc2ccc(N)cc2N)c1=O
InChIInChI=1S/C26H35FN8O4/c1-3-9-35-25(37)23-24(34(26(35)38)10-7-16-5-6-17(28)12-19(16)29)32-21(13-22-31-15-20(27)39-22)33(23)11-8-30-14-18(36)4-2/h5-6,12,15,18,30,36H,3-4,7-11,13-14,28-29H2,1-2H3
InChIKeyUQBBRLMWZSSTPU-UHFFFAOYSA-N
MW542.62 g/mol
LogP1.26
Rot. Bonds13

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

3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione (PubChem CID 66996437) has the molecular formula C26H35FN8O4 and a molecular weight of 542.62 g/mol. Its IUPAC name is 3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione
PubChem CID66996437
Molecular FormulaC26H35FN8O4
Molecular Weight542.62 g/mol
Exact Mass542.28
IUPAC Name3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3ncc(F)o3)n2CCNCC(O)CC)n(CCc2ccc(N)cc2N)c1=O
InChIInChI=1S/C26H35FN8O4/c1-3-9-35-25(37)23-24(34(26(35)38)10-7-16-5-6-17(28)12-19(16)29)32-21(13-22-31-15-20(27)39-22)33(23)11-8-30-14-18(36)4-2/h5-6,12,15,18,30,36H,3-4,7-11,13-14,28-29H2,1-2H3
InChIKeyUQBBRLMWZSSTPU-UHFFFAOYSA-N
XLogP1.26
TPSA172.15 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione?
The IUPAC name of 3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione (CID 66996437) is 3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione.
What is the SMILES notation for 3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione?
The canonical SMILES for 3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3ncc(F)o3)n2CCNCC(O)CC)n(CCc2ccc(N)cc2N)c1=O.
What is the InChIKey of 3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione?
The InChIKey is UQBBRLMWZSSTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN8O4/c1-3-9-35-25(37)23-24(34(26(35)38)10-7-16-5-6-17(28)12-19(16)29)32-21(13-22-31-15-20(27)39-22)33(23)11-8-30-14-18(36)4-2/h5-6,12,15,18,30,36H,3-4,7-11,13-14,28-29H2,1-2H3.
What are the key properties of 3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione?
3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione has a molecular weight of 542.62 g/mol, XLogP of 1.26, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione is sourced from PubChem (CID 66996437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).