6-[2-chloro-4-(trifluoromethyl)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine

C21H20ClF3N4 — CID 10319984

IUPAC6-[2-chloro-4-(trifluoromethyl)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine
SMILESCCc1nc2c(-c3ccc(C(F)(F)F)cc3Cl)ncnc2n1C(C1CC1)C1CC1
InChIInChI=1S/C21H20ClF3N4/c1-2-16-28-18-17(14-8-7-13(9-15(14)22)21(23,24)25)26-10-27-20(18)29(16)19(11-3-4-11)12-5-6-12/h7-12,19H,2-6H2,1H3
InChIKeySLKGNKHXSKUHFT-UHFFFAOYSA-N
MW420.87 g/mol
LogP6.09
Rot. Bonds5

About 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine

6-[2-chloro-4-(trifluoromethyl)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine (PubChem CID 10319984) has the molecular formula C21H20ClF3N4 and a molecular weight of 420.87 g/mol. Its IUPAC name is 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine.

Molecular Properties

Compound Name6-[2-chloro-4-(trifluoromethyl)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine
PubChem CID10319984
Molecular FormulaC21H20ClF3N4
Molecular Weight420.87 g/mol
Exact Mass420.13
IUPAC Name6-[2-chloro-4-(trifluoromethyl)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine
SMILESCCc1nc2c(-c3ccc(C(F)(F)F)cc3Cl)ncnc2n1C(C1CC1)C1CC1
InChIInChI=1S/C21H20ClF3N4/c1-2-16-28-18-17(14-8-7-13(9-15(14)22)21(23,24)25)26-10-27-20(18)29(16)19(11-3-4-11)12-5-6-12/h7-12,19H,2-6H2,1H3
InChIKeySLKGNKHXSKUHFT-UHFFFAOYSA-N
XLogP6.09
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.87
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine?
The IUPAC name of 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine (CID 10319984) is 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine.
What is the SMILES notation for 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine?
The canonical SMILES for 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine is CCc1nc2c(-c3ccc(C(F)(F)F)cc3Cl)ncnc2n1C(C1CC1)C1CC1.
What is the InChIKey of 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine?
The InChIKey is SLKGNKHXSKUHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4/c1-2-16-28-18-17(14-8-7-13(9-15(14)22)21(23,24)25)26-10-27-20(18)29(16)19(11-3-4-11)12-5-6-12/h7-12,19H,2-6H2,1H3.
What are the key properties of 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine?
6-[2-chloro-4-(trifluoromethyl)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine has a molecular weight of 420.87 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(trifluoromethyl)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine is sourced from PubChem (CID 10319984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).