6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine

C22H18ClF3N4S — CID 18001424

IUPAC6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine
SMILESCCc1nc2c(-c3ccc(C(F)(F)F)cc3Cl)ncnc2n1C(c1cccs1)C1CC1
InChIInChI=1S/C22H18ClF3N4S/c1-2-17-29-19-18(14-8-7-13(10-15(14)23)22(24,25)26)27-11-28-21(19)30(17)20(12-5-6-12)16-4-3-9-31-16/h3-4,7-12,20H,2,5-6H2,1H3
InChIKeyGIODNVPXVKMCTG-UHFFFAOYSA-N
MW462.93 g/mol
LogP6.79
Rot. Bonds5

About 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine

6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine (PubChem CID 18001424) has the molecular formula C22H18ClF3N4S and a molecular weight of 462.93 g/mol. Its IUPAC name is 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine.

Molecular Properties

Compound Name6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine
PubChem CID18001424
Molecular FormulaC22H18ClF3N4S
Molecular Weight462.93 g/mol
Exact Mass462.09
IUPAC Name6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine
SMILESCCc1nc2c(-c3ccc(C(F)(F)F)cc3Cl)ncnc2n1C(c1cccs1)C1CC1
InChIInChI=1S/C22H18ClF3N4S/c1-2-17-29-19-18(14-8-7-13(10-15(14)23)22(24,25)26)27-11-28-21(19)30(17)20(12-5-6-12)16-4-3-9-31-16/h3-4,7-12,20H,2,5-6H2,1H3
InChIKeyGIODNVPXVKMCTG-UHFFFAOYSA-N
XLogP6.79
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine 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 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine?
The IUPAC name of 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine (CID 18001424) is 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine.
What is the SMILES notation for 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine?
The canonical SMILES for 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine is CCc1nc2c(-c3ccc(C(F)(F)F)cc3Cl)ncnc2n1C(c1cccs1)C1CC1.
What is the InChIKey of 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine?
The InChIKey is GIODNVPXVKMCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4S/c1-2-17-29-19-18(14-8-7-13(10-15(14)23)22(24,25)26)27-11-28-21(19)30(17)20(12-5-6-12)16-4-3-9-31-16/h3-4,7-12,20H,2,5-6H2,1H3.
What are the key properties of 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine?
6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine has a molecular weight of 462.93 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine is sourced from PubChem (CID 18001424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).