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

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Related Compounds

6-N-[(2-fluorophenyl)methyl]-6-N-methyl-7H-purine-2,6-diamine
CID 104623147
6-N-[(3-methoxyphenyl)methyl]-6-N-methyl-7H-purine-2,6-diamine
CID 115669342
6-N-[(5-chlorothiophen-2-yl)methyl]-6-N-methyl-7H-purine-2,6-diamine
CID 115669357
N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine
CID 94145814
N-benzyl-8-bromo-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine
CID 15717955
4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 103038289
1-[(2-chloro-7H-purin-6-yl)-methylamino]-2-methylpropan-2-ol
CID 104697884
1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263220
N-(3-chloro-4-fluorophenyl)-N-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide
CID 122686940
N-[(3-aminophenyl)methyl]-N-methyl-7H-purin-6-amine
CID 60877421
2-chloro-N-(3-chloro-4-fluorophenyl)-7H-purin-6-amine
CID 113442631
6-N-methyl-6-N-(2-phenylethyl)-7H-purine-2,6-diamine
CID 44776717

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).