6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine

C19H18ClF3N4 — CID 18001415

IUPAC6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine
SMILESCCc1nc2c(-c3ccc(Cl)cc3C(F)(F)F)ncnc2n1C(C)C1CC1
InChIInChI=1S/C19H18ClF3N4/c1-3-15-26-17-16(13-7-6-12(20)8-14(13)19(21,22)23)24-9-25-18(17)27(15)10(2)11-4-5-11/h6-11H,3-5H2,1-2H3
InChIKeyUKOYHKIBNVQDPF-UHFFFAOYSA-N
MW394.83 g/mol
LogP5.70
Rot. Bonds4

About 6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine

6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine (PubChem CID 18001415) has the molecular formula C19H18ClF3N4 and a molecular weight of 394.83 g/mol. Its IUPAC name is 6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine.

Molecular Properties

Compound Name6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine
PubChem CID18001415
Molecular FormulaC19H18ClF3N4
Molecular Weight394.83 g/mol
Exact Mass394.12
IUPAC Name6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine
SMILESCCc1nc2c(-c3ccc(Cl)cc3C(F)(F)F)ncnc2n1C(C)C1CC1
InChIInChI=1S/C19H18ClF3N4/c1-3-15-26-17-16(13-7-6-12(20)8-14(13)19(21,22)23)24-9-25-18(17)27(15)10(2)11-4-5-11/h6-11H,3-5H2,1-2H3
InChIKeyUKOYHKIBNVQDPF-UHFFFAOYSA-N
XLogP5.70
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.83
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine
CID 18001498
6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine
CID 18001424
3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile
CID 18001492
6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine
CID 10112764
6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine
CID 54269482
8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine
CID 18001457
6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine
CID 10273426
6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine
CID 18001462
6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine
CID 18001606
9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine
CID 70286594
9-(3-cyclopropylprop-2-enyl)-6-(2,4-dichlorophenyl)-8-ethylpurine
CID 70286570
6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine
CID 10275036

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine?
The IUPAC name of 6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine (CID 18001415) is 6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine.
What is the SMILES notation for 6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine?
The canonical SMILES for 6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine is CCc1nc2c(-c3ccc(Cl)cc3C(F)(F)F)ncnc2n1C(C)C1CC1.
What is the InChIKey of 6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine?
The InChIKey is UKOYHKIBNVQDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4/c1-3-15-26-17-16(13-7-6-12(20)8-14(13)19(21,22)23)24-9-25-18(17)27(15)10(2)11-4-5-11/h6-11H,3-5H2,1-2H3.
What are the key properties of 6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine?
6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine has a molecular weight of 394.83 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine is sourced from PubChem (CID 18001415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).