N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine

C14H10ClF4N5 — CID 167742916

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine
SMILESCN(Cc1ccc(F)c(Cl)c1)c1nc(C(F)(F)F)nc2nc[nH]c12
InChIInChI=1S/C14H10ClF4N5/c1-24(5-7-2-3-9(16)8(15)4-7)12-10-11(21-6-20-10)22-13(23-12)14(17,18)19/h2-4,6H,5H2,1H3,(H,20,21,22,23)
InChIKeyDYAYHZSSEIYUJW-UHFFFAOYSA-N
MW359.71 g/mol
LogP3.80
Rot. Bonds3

About N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine

N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine (PubChem CID 167742916) has the molecular formula C14H10ClF4N5 and a molecular weight of 359.71 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine
PubChem CID167742916
Molecular FormulaC14H10ClF4N5
Molecular Weight359.71 g/mol
Exact Mass359.06
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine
SMILESCN(Cc1ccc(F)c(Cl)c1)c1nc(C(F)(F)F)nc2nc[nH]c12
InChIInChI=1S/C14H10ClF4N5/c1-24(5-7-2-3-9(16)8(15)4-7)12-10-11(21-6-20-10)22-13(23-12)14(17,18)19/h2-4,6H,5H2,1H3,(H,20,21,22,23)
InChIKeyDYAYHZSSEIYUJW-UHFFFAOYSA-N
XLogP3.80
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.71
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine (CID 167742916) is N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine is CN(Cc1ccc(F)c(Cl)c1)c1nc(C(F)(F)F)nc2nc[nH]c12.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine?
The InChIKey is DYAYHZSSEIYUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF4N5/c1-24(5-7-2-3-9(16)8(15)4-7)12-10-11(21-6-20-10)22-13(23-12)14(17,18)19/h2-4,6H,5H2,1H3,(H,20,21,22,23).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine has a molecular weight of 359.71 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine is sourced from PubChem (CID 167742916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).