2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine

C21H17F3N8 — CID 117086804

IUPAC2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
SMILESCn1c(Nc2nc(NCc3cccc(C(F)(F)F)c3)c3[nH]cnc3n2)nc2ccccc21
InChIInChI=1S/C21H17F3N8/c1-32-15-8-3-2-7-14(15)28-20(32)31-19-29-17(16-18(30-19)27-11-26-16)25-10-12-5-4-6-13(9-12)21(22,23)24/h2-9,11H,10H2,1H3,(H3,25,26,27,28,29,30,31)
InChIKeyCJTWORXTKIKMCE-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.61
Rot. Bonds5

About 2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine

2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine (PubChem CID 117086804) has the molecular formula C21H17F3N8 and a molecular weight of 438.42 g/mol. Its IUPAC name is 2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
PubChem CID117086804
Molecular FormulaC21H17F3N8
Molecular Weight438.42 g/mol
Exact Mass438.15
IUPAC Name2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
SMILESCn1c(Nc2nc(NCc3cccc(C(F)(F)F)c3)c3[nH]cnc3n2)nc2ccccc21
InChIInChI=1S/C21H17F3N8/c1-32-15-8-3-2-7-14(15)28-20(32)31-19-29-17(16-18(30-19)27-11-26-16)25-10-12-5-4-6-13(9-12)21(22,23)24/h2-9,11H,10H2,1H3,(H3,25,26,27,28,29,30,31)
InChIKeyCJTWORXTKIKMCE-UHFFFAOYSA-N
XLogP4.61
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine with MolForge

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Related Compounds

6-N-(2-phenylethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 155555496
6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 155517706
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 117084695
1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone
CID 117082638
2-(6-methoxy-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 117084170
6-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxamide
CID 117084576
6-(benzimidazol-1-yl)-N-benzyl-7H-purin-2-amine
CID 68921119
N-benzyl-2-hydrazinyl-7H-purin-6-amine
CID 131856143
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine
CID 118426241
9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117085414
N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69239292
N-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69240608

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine?
The IUPAC name of 2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine (CID 117086804) is 2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine is Cn1c(Nc2nc(NCc3cccc(C(F)(F)F)c3)c3[nH]cnc3n2)nc2ccccc21.
What is the InChIKey of 2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine?
The InChIKey is CJTWORXTKIKMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N8/c1-32-15-8-3-2-7-14(15)28-20(32)31-19-29-17(16-18(30-19)27-11-26-16)25-10-12-5-4-6-13(9-12)21(22,23)24/h2-9,11H,10H2,1H3,(H3,25,26,27,28,29,30,31).
What are the key properties of 2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine?
2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine has a molecular weight of 438.42 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 117086804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).