N-methyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine

C20H16F3N5 — CID 139824135

IUPACN-methyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
SMILESCNc1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H16F3N5/c1-24-17-16-18(27-19(26-17)20(21,22)23)28(12-25-16)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,24,26,27)
InChIKeyUNRXBKDRDIYIGD-UHFFFAOYSA-N
MW383.38 g/mol
LogP4.60
Rot. Bonds4

About N-methyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine

N-methyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine (PubChem CID 139824135) has the molecular formula C20H16F3N5 and a molecular weight of 383.38 g/mol. Its IUPAC name is N-methyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound NameN-methyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
PubChem CID139824135
Molecular FormulaC20H16F3N5
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC NameN-methyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
SMILESCNc1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H16F3N5/c1-24-17-16-18(27-19(26-17)20(21,22)23)28(12-25-16)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,24,26,27)
InChIKeyUNRXBKDRDIYIGD-UHFFFAOYSA-N
XLogP4.60
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-[(4-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271729
9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271723
2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine
CID 171621164
N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117080140
3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid
CID 171621037
N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 24777799
N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088774
N-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine
CID 68526619
2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine
CID 54051665
N-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine
CID 68523367
2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084564
9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271771

Frequently Asked Questions

What is the IUPAC name of N-methyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of N-methyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine (CID 139824135) is N-methyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for N-methyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for N-methyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine is CNc1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-methyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The InChIKey is UNRXBKDRDIYIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5/c1-24-17-16-18(27-19(26-17)20(21,22)23)28(12-25-16)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,24,26,27).
What are the key properties of N-methyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
N-methyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine has a molecular weight of 383.38 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 139824135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).