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

C26H34FN7O3S — CID 66995870

IUPAC3-[2-(2-aminophenyl)ethyl]-8-[(4-fluoro-1,2-thiazol-3-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3nscc3F)n2CCNCC(O)CC)n(CCc2ccccc2N)c1=O
InChIInChI=1S/C26H34FN7O3S/c1-3-11-34-25(36)23-24(33(26(34)37)12-9-17-7-5-6-8-20(17)28)30-22(14-21-19(27)16-38-31-21)32(23)13-10-29-15-18(35)4-2/h5-8,16,18,29,35H,3-4,9-15,28H2,1-2H3
InChIKeyFEDNSUQRQYEJQS-UHFFFAOYSA-N
MW543.67 g/mol
LogP2.14
Rot. Bonds13

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

3-[2-(2-aminophenyl)ethyl]-8-[(4-fluoro-1,2-thiazol-3-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione (PubChem CID 66995870) has the molecular formula C26H34FN7O3S and a molecular weight of 543.67 g/mol. Its IUPAC name is 3-[2-(2-aminophenyl)ethyl]-8-[(4-fluoro-1,2-thiazol-3-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-[2-(2-aminophenyl)ethyl]-8-[(4-fluoro-1,2-thiazol-3-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione
PubChem CID66995870
Molecular FormulaC26H34FN7O3S
Molecular Weight543.67 g/mol
Exact Mass543.24
IUPAC Name3-[2-(2-aminophenyl)ethyl]-8-[(4-fluoro-1,2-thiazol-3-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3nscc3F)n2CCNCC(O)CC)n(CCc2ccccc2N)c1=O
InChIInChI=1S/C26H34FN7O3S/c1-3-11-34-25(36)23-24(33(26(34)37)12-9-17-7-5-6-8-20(17)28)30-22(14-21-19(27)16-38-31-21)32(23)13-10-29-15-18(35)4-2/h5-8,16,18,29,35H,3-4,9-15,28H2,1-2H3
InChIKeyFEDNSUQRQYEJQS-UHFFFAOYSA-N
XLogP2.14
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[2-(2-aminophenyl)ethyl]-8-[(4-fluoro-1,2-thiazol-3-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-aminophenyl)ethyl]-8-[(4-fluoro-1,2-thiazol-3-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione?
The IUPAC name of 3-[2-(2-aminophenyl)ethyl]-8-[(4-fluoro-1,2-thiazol-3-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione (CID 66995870) is 3-[2-(2-aminophenyl)ethyl]-8-[(4-fluoro-1,2-thiazol-3-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione.
What is the SMILES notation for 3-[2-(2-aminophenyl)ethyl]-8-[(4-fluoro-1,2-thiazol-3-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione?
The canonical SMILES for 3-[2-(2-aminophenyl)ethyl]-8-[(4-fluoro-1,2-thiazol-3-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3nscc3F)n2CCNCC(O)CC)n(CCc2ccccc2N)c1=O.
What is the InChIKey of 3-[2-(2-aminophenyl)ethyl]-8-[(4-fluoro-1,2-thiazol-3-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione?
The InChIKey is FEDNSUQRQYEJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN7O3S/c1-3-11-34-25(36)23-24(33(26(34)37)12-9-17-7-5-6-8-20(17)28)30-22(14-21-19(27)16-38-31-21)32(23)13-10-29-15-18(35)4-2/h5-8,16,18,29,35H,3-4,9-15,28H2,1-2H3.
What are the key properties of 3-[2-(2-aminophenyl)ethyl]-8-[(4-fluoro-1,2-thiazol-3-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione?
3-[2-(2-aminophenyl)ethyl]-8-[(4-fluoro-1,2-thiazol-3-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione has a molecular weight of 543.67 g/mol, XLogP of 2.14, 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-[(4-fluoro-1,2-thiazol-3-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione is sourced from PubChem (CID 66995870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).