2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C20H14F6N6 — CID 117091514

IUPAC2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESNc1nc(Nc2ccc(C(F)(F)F)cc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H14F6N6/c21-19(22,23)12-3-1-11(2-4-12)9-32-10-28-15-16(27)30-18(31-17(15)32)29-14-7-5-13(6-8-14)20(24,25)26/h1-8,10H,9H2,(H3,27,29,30,31)
InChIKeyOZZAMQNTHQTOBG-UHFFFAOYSA-N
MW452.36 g/mol
LogP5.24
Rot. Bonds4

About 2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117091514) has the molecular formula C20H14F6N6 and a molecular weight of 452.36 g/mol. Its IUPAC name is 2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117091514
Molecular FormulaC20H14F6N6
Molecular Weight452.36 g/mol
Exact Mass452.12
IUPAC Name2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESNc1nc(Nc2ccc(C(F)(F)F)cc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H14F6N6/c21-19(22,23)12-3-1-11(2-4-12)9-32-10-28-15-16(27)30-18(31-17(15)32)29-14-7-5-13(6-8-14)20(24,25)26/h1-8,10H,9H2,(H3,27,29,30,31)
InChIKeyOZZAMQNTHQTOBG-UHFFFAOYSA-N
XLogP5.24
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.36
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine with MolForge

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Related Compounds

9-benzyl-2-N-phenylpurine-2,6-diamine
CID 18332798
6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079961
2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117082595
6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117086459
N-[4-[[2-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117080718
9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine
CID 118421017
6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117089840
9-benzyl-2-N-(2-phenylethyl)purine-2,6-diamine
CID 18332703
9-benzyl-2-N-butan-2-ylpurine-2,6-diamine
CID 18332812
6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117090870
2-N,4-N,6-N-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 154659659
9-benzyl-2-N-propylpurine-2,6-diamine
CID 18332707

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117091514) is 2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is Nc1nc(Nc2ccc(C(F)(F)F)cc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is OZZAMQNTHQTOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N6/c21-19(22,23)12-3-1-11(2-4-12)9-32-10-28-15-16(27)30-18(31-17(15)32)29-14-7-5-13(6-8-14)20(24,25)26/h1-8,10H,9H2,(H3,27,29,30,31).
What are the key properties of 2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 452.36 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117091514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).