N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C20H21F3N6O — CID 117079689

IUPACN-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NC4CC4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)14-3-1-13(2-4-14)11-29-12-24-16-17(25-15-5-6-15)26-19(27-18(16)29)28-7-9-30-10-8-28/h1-4,12,15H,5-11H2,(H,25,26,27)
InChIKeyXIVJUDSYFSHXBR-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.30
Rot. Bonds5

About N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117079689) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117079689
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC NameN-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NC4CC4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)14-3-1-13(2-4-14)11-29-12-24-16-17(25-15-5-6-15)26-19(27-18(16)29)28-7-9-30-10-8-28/h1-4,12,15H,5-11H2,(H,25,26,27)
InChIKeyXIVJUDSYFSHXBR-UHFFFAOYSA-N
XLogP3.30
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117079689) is N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(NC4CC4)nc(N4CCOCC4)nc32)cc1.
What is the InChIKey of N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is XIVJUDSYFSHXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c21-20(22,23)14-3-1-13(2-4-14)11-29-12-24-16-17(25-15-5-6-15)26-19(27-18(16)29)28-7-9-30-10-8-28/h1-4,12,15H,5-11H2,(H,25,26,27).
What are the key properties of N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 418.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117079689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).