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

C27H34FN7O4S — CID 69293234

IUPAC3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[2-(4-fluoro-1,2-thiazol-3-yl)-2-oxoethyl]-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(CC(=O)c3nscc3F)n2CCN(CC)CCO)n(CCc2ccccc2N)c1=O
InChIInChI=1S/C27H34FN7O4S/c1-3-10-35-26(38)24-25(34(27(35)39)11-9-18-7-5-6-8-20(18)29)30-22(16-21(37)23-19(28)17-40-31-23)33(24)13-12-32(4-2)14-15-36/h5-8,17,36H,3-4,9-16,29H2,1-2H3
InChIKeyRGWWWKOHNXFFTP-UHFFFAOYSA-N
MW571.68 g/mol
LogP1.93
Rot. Bonds14

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

3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[2-(4-fluoro-1,2-thiazol-3-yl)-2-oxoethyl]-1-propylpurine-2,6-dione (PubChem CID 69293234) has the molecular formula C27H34FN7O4S and a molecular weight of 571.68 g/mol. Its IUPAC name is 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[2-(4-fluoro-1,2-thiazol-3-yl)-2-oxoethyl]-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[2-(4-fluoro-1,2-thiazol-3-yl)-2-oxoethyl]-1-propylpurine-2,6-dione
PubChem CID69293234
Molecular FormulaC27H34FN7O4S
Molecular Weight571.68 g/mol
Exact Mass571.24
IUPAC Name3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[2-(4-fluoro-1,2-thiazol-3-yl)-2-oxoethyl]-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(CC(=O)c3nscc3F)n2CCN(CC)CCO)n(CCc2ccccc2N)c1=O
InChIInChI=1S/C27H34FN7O4S/c1-3-10-35-26(38)24-25(34(27(35)39)11-9-18-7-5-6-8-20(18)29)30-22(16-21(37)23-19(28)17-40-31-23)33(24)13-12-32(4-2)14-15-36/h5-8,17,36H,3-4,9-16,29H2,1-2H3
InChIKeyRGWWWKOHNXFFTP-UHFFFAOYSA-N
XLogP1.93
TPSA141.27 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[2-(4-fluoro-1,2-thiazol-3-yl)-2-oxoethyl]-1-propylpurine-2,6-dione?
The IUPAC name of 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[2-(4-fluoro-1,2-thiazol-3-yl)-2-oxoethyl]-1-propylpurine-2,6-dione (CID 69293234) is 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[2-(4-fluoro-1,2-thiazol-3-yl)-2-oxoethyl]-1-propylpurine-2,6-dione.
What is the SMILES notation for 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[2-(4-fluoro-1,2-thiazol-3-yl)-2-oxoethyl]-1-propylpurine-2,6-dione?
The canonical SMILES for 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[2-(4-fluoro-1,2-thiazol-3-yl)-2-oxoethyl]-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(CC(=O)c3nscc3F)n2CCN(CC)CCO)n(CCc2ccccc2N)c1=O.
What is the InChIKey of 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[2-(4-fluoro-1,2-thiazol-3-yl)-2-oxoethyl]-1-propylpurine-2,6-dione?
The InChIKey is RGWWWKOHNXFFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O4S/c1-3-10-35-26(38)24-25(34(27(35)39)11-9-18-7-5-6-8-20(18)29)30-22(16-21(37)23-19(28)17-40-31-23)33(24)13-12-32(4-2)14-15-36/h5-8,17,36H,3-4,9-16,29H2,1-2H3.
What are the key properties of 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[2-(4-fluoro-1,2-thiazol-3-yl)-2-oxoethyl]-1-propylpurine-2,6-dione?
3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[2-(4-fluoro-1,2-thiazol-3-yl)-2-oxoethyl]-1-propylpurine-2,6-dione has a molecular weight of 571.68 g/mol, XLogP of 1.93, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[2-(4-fluoro-1,2-thiazol-3-yl)-2-oxoethyl]-1-propylpurine-2,6-dione is sourced from PubChem (CID 69293234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).