9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine

C18H19F3N6O2 — CID 42633856

IUPAC9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine
SMILESFC(F)(F)Oc1ccc(Nc2ncnc3c2ncn3CCN2CCOCC2)cc1
InChIInChI=1S/C18H19F3N6O2/c19-18(20,21)29-14-3-1-13(2-4-14)25-16-15-17(23-11-22-16)27(12-24-15)6-5-26-7-9-28-10-8-26/h1-4,11-12H,5-10H2,(H,22,23,25)
InChIKeyIWEZIYHBYXALKJ-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.80
Rot. Bonds6

About 9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine

9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine (PubChem CID 42633856) has the molecular formula C18H19F3N6O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is 9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine.

Molecular Properties

Compound Name9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine
PubChem CID42633856
Molecular FormulaC18H19F3N6O2
Molecular Weight408.38 g/mol
Exact Mass408.15
IUPAC Name9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine
SMILESFC(F)(F)Oc1ccc(Nc2ncnc3c2ncn3CCN2CCOCC2)cc1
InChIInChI=1S/C18H19F3N6O2/c19-18(20,21)29-14-3-1-13(2-4-14)25-16-15-17(23-11-22-16)27(12-24-15)6-5-26-7-9-28-10-8-26/h1-4,11-12H,5-10H2,(H,22,23,25)
InChIKeyIWEZIYHBYXALKJ-UHFFFAOYSA-N
XLogP2.80
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine?
The IUPAC name of 9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine (CID 42633856) is 9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine.
What is the SMILES notation for 9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine?
The canonical SMILES for 9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine is FC(F)(F)Oc1ccc(Nc2ncnc3c2ncn3CCN2CCOCC2)cc1.
What is the InChIKey of 9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine?
The InChIKey is IWEZIYHBYXALKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O2/c19-18(20,21)29-14-3-1-13(2-4-14)25-16-15-17(23-11-22-16)27(12-24-15)6-5-26-7-9-28-10-8-26/h1-4,11-12H,5-10H2,(H,22,23,25).
What are the key properties of 9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine?
9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine has a molecular weight of 408.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine is sourced from PubChem (CID 42633856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).