3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4,5-dihydropurine-2,6-dione

C21H21FN6O2S — CID 155802771

IUPAC3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4,5-dihydropurine-2,6-dione
SMILESCCN1C(=O)NC(=O)C2C1N=C(Cc1cn3cc(C)sc3n1)N2Cc1ccc(F)cc1
InChIInChI=1S/C21H21FN6O2S/c1-3-27-18-17(19(29)25-20(27)30)28(10-13-4-6-14(22)7-5-13)16(24-18)8-15-11-26-9-12(2)31-21(26)23-15/h4-7,9,11,17-18H,3,8,10H2,1-2H3,(H,25,29,30)
InChIKeyPJTINFUANLLYLE-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.57
Rot. Bonds5

About 3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4,5-dihydropurine-2,6-dione

3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4,5-dihydropurine-2,6-dione (PubChem CID 155802771) has the molecular formula C21H21FN6O2S and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4,5-dihydropurine-2,6-dione
PubChem CID155802771
Molecular FormulaC21H21FN6O2S
Molecular Weight440.50 g/mol
Exact Mass440.14
IUPAC Name3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4,5-dihydropurine-2,6-dione
SMILESCCN1C(=O)NC(=O)C2C1N=C(Cc1cn3cc(C)sc3n1)N2Cc1ccc(F)cc1
InChIInChI=1S/C21H21FN6O2S/c1-3-27-18-17(19(29)25-20(27)30)28(10-13-4-6-14(22)7-5-13)16(24-18)8-15-11-26-9-12(2)31-21(26)23-15/h4-7,9,11,17-18H,3,8,10H2,1-2H3,(H,25,29,30)
InChIKeyPJTINFUANLLYLE-UHFFFAOYSA-N
XLogP2.57
TPSA82.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4,5-dihydropurine-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-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4,5-dihydropurine-2,6-dione (CID 155802771) is 3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4,5-dihydropurine-2,6-dione is CCN1C(=O)NC(=O)C2C1N=C(Cc1cn3cc(C)sc3n1)N2Cc1ccc(F)cc1.
What is the InChIKey of 3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4,5-dihydropurine-2,6-dione?
The InChIKey is PJTINFUANLLYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2S/c1-3-27-18-17(19(29)25-20(27)30)28(10-13-4-6-14(22)7-5-13)16(24-18)8-15-11-26-9-12(2)31-21(26)23-15/h4-7,9,11,17-18H,3,8,10H2,1-2H3,(H,25,29,30).
What are the key properties of 3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4,5-dihydropurine-2,6-dione?
3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 440.50 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 155802771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).