2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C21H14ClF6N5 — CID 117088689

IUPAC2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4cccc(C(F)(F)F)c4)nc(Cl)nc32)cc1
InChIInChI=1S/C21H14ClF6N5/c22-19-31-17(29-9-13-2-1-3-15(8-13)21(26,27)28)16-18(32-19)33(11-30-16)10-12-4-6-14(7-5-12)20(23,24)25/h1-8,11H,9-10H2,(H,29,31,32)
InChIKeyCMHUFBQEARNQCW-UHFFFAOYSA-N
MW485.82 g/mol
LogP6.18
Rot. Bonds5

About 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117088689) has the molecular formula C21H14ClF6N5 and a molecular weight of 485.82 g/mol. Its IUPAC name is 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117088689
Molecular FormulaC21H14ClF6N5
Molecular Weight485.82 g/mol
Exact Mass485.08
IUPAC Name2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4cccc(C(F)(F)F)c4)nc(Cl)nc32)cc1
InChIInChI=1S/C21H14ClF6N5/c22-19-31-17(29-9-13-2-1-3-15(8-13)21(26,27)28)16-18(32-19)33(11-30-16)10-12-4-6-14(7-5-12)20(23,24)25/h1-8,11H,9-10H2,(H,29,31,32)
InChIKeyCMHUFBQEARNQCW-UHFFFAOYSA-N
XLogP6.18
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.82
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117088689) is 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(NCc4cccc(C(F)(F)F)c4)nc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is CMHUFBQEARNQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF6N5/c22-19-31-17(29-9-13-2-1-3-15(8-13)21(26,27)28)16-18(32-19)33(11-30-16)10-12-4-6-14(7-5-12)20(23,24)25/h1-8,11H,9-10H2,(H,29,31,32).
What are the key properties of 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 485.82 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117088689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).