N-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine

C18H18F3N5 — CID 68526619

IUPACN-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine
SMILESCc1ccc(CCn2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1
InChIInChI=1S/C18H18F3N5/c1-11-2-4-12(5-3-11)8-9-26-10-22-14-15(23-13-6-7-13)24-17(18(19,20)21)25-16(14)26/h2-5,10,13H,6-9H2,1H3,(H,23,24,25)
InChIKeyBNEUKBYBJDVSRR-UHFFFAOYSA-N
MW361.37 g/mol
LogP3.97
Rot. Bonds5

About N-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine

N-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine (PubChem CID 68526619) has the molecular formula C18H18F3N5 and a molecular weight of 361.37 g/mol. Its IUPAC name is N-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound NameN-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine
PubChem CID68526619
Molecular FormulaC18H18F3N5
Molecular Weight361.37 g/mol
Exact Mass361.15
IUPAC NameN-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine
SMILESCc1ccc(CCn2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1
InChIInChI=1S/C18H18F3N5/c1-11-2-4-12(5-3-11)8-9-26-10-22-14-15(23-13-6-7-13)24-17(18(19,20)21)25-16(14)26/h2-5,10,13H,6-9H2,1H3,(H,23,24,25)
InChIKeyBNEUKBYBJDVSRR-UHFFFAOYSA-N
XLogP3.97
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of N-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine (CID 68526619) is N-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for N-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for N-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine is Cc1ccc(CCn2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1.
What is the InChIKey of N-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine?
The InChIKey is BNEUKBYBJDVSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5/c1-11-2-4-12(5-3-11)8-9-26-10-22-14-15(23-13-6-7-13)24-17(18(19,20)21)25-16(14)26/h2-5,10,13H,6-9H2,1H3,(H,23,24,25).
What are the key properties of N-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine?
N-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine has a molecular weight of 361.37 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 68526619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).