2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C33H31F6N7 — CID 117092432

IUPAC2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4cccc(C(F)(F)F)c4)nc(NC4CCN(Cc5ccccc5)CC4)nc32)cc1
InChIInChI=1S/C33H31F6N7/c34-32(35,36)25-11-9-23(10-12-25)20-46-21-41-28-29(40-18-24-7-4-8-26(17-24)33(37,38)39)43-31(44-30(28)46)42-27-13-15-45(16-14-27)19-22-5-2-1-3-6-22/h1-12,17,21,27H,13-16,18-20H2,(H2,40,42,43,44)
InChIKeyZDQHUTVCVSYMQI-UHFFFAOYSA-N
MW639.65 g/mol
LogP7.60
Rot. Bonds9

About 2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117092432) has the molecular formula C33H31F6N7 and a molecular weight of 639.65 g/mol. Its IUPAC name is 2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117092432
Molecular FormulaC33H31F6N7
Molecular Weight639.65 g/mol
Exact Mass639.25
IUPAC Name2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4cccc(C(F)(F)F)c4)nc(NC4CCN(Cc5ccccc5)CC4)nc32)cc1
InChIInChI=1S/C33H31F6N7/c34-32(35,36)25-11-9-23(10-12-25)20-46-21-41-28-29(40-18-24-7-4-8-26(17-24)33(37,38)39)43-31(44-30(28)46)42-27-13-15-45(16-14-27)19-22-5-2-1-3-6-22/h1-12,17,21,27H,13-16,18-20H2,(H2,40,42,43,44)
InChIKeyZDQHUTVCVSYMQI-UHFFFAOYSA-N
XLogP7.60
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.65
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117084754
4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117092399
2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080130
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088689
6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117091108
2-N-pyrimidin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117092623
4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
CID 117090153
N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 24777799
4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117084473
N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
CID 117091143
4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
CID 117089373
[1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol
CID 117082494

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117092432) is 2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(NCc4cccc(C(F)(F)F)c4)nc(NC4CCN(Cc5ccccc5)CC4)nc32)cc1.
What is the InChIKey of 2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is ZDQHUTVCVSYMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F6N7/c34-32(35,36)25-11-9-23(10-12-25)20-46-21-41-28-29(40-18-24-7-4-8-26(17-24)33(37,38)39)43-31(44-30(28)46)42-27-13-15-45(16-14-27)19-22-5-2-1-3-6-22/h1-12,17,21,27H,13-16,18-20H2,(H2,40,42,43,44).
What are the key properties of 2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 639.65 g/mol, XLogP of 7.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117092432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).