N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine

C31H33F3N8 — CID 117091143

IUPACN-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
SMILESCc1nn(C)c(C)c1-c1nc(NC2CCN(Cc3ccccc3)CC2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C31H33F3N8/c1-20-26(21(2)40(3)39-20)28-37-29(36-25-13-15-41(16-14-25)17-22-7-5-4-6-8-22)27-30(38-28)42(19-35-27)18-23-9-11-24(12-10-23)31(32,33)34/h4-12,19,25H,13-18H2,1-3H3,(H,36,37,38)
InChIKeyGLCQGWXEFLOEHZ-UHFFFAOYSA-N
MW574.66 g/mol
LogP5.99
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine

N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine (PubChem CID 117091143) has the molecular formula C31H33F3N8 and a molecular weight of 574.66 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
PubChem CID117091143
Molecular FormulaC31H33F3N8
Molecular Weight574.66 g/mol
Exact Mass574.28
IUPAC NameN-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
SMILESCc1nn(C)c(C)c1-c1nc(NC2CCN(Cc3ccccc3)CC2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C31H33F3N8/c1-20-26(21(2)40(3)39-20)28-37-29(36-25-13-15-41(16-14-25)17-22-7-5-4-6-8-22)27-30(38-28)42(19-35-27)18-23-9-11-24(12-10-23)31(32,33)34/h4-12,19,25H,13-18H2,1-3H3,(H,36,37,38)
InChIKeyGLCQGWXEFLOEHZ-UHFFFAOYSA-N
XLogP5.99
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
CID 117080531
6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117091108
2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117092432
4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117084754
2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080130
[4-[6-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079733
N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117079689
4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117092399
N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088774
N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine
CID 117088891
N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117080140
4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117084473

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine (CID 117091143) is N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine is Cc1nn(C)c(C)c1-c1nc(NC2CCN(Cc3ccccc3)CC2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine?
The InChIKey is GLCQGWXEFLOEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8/c1-20-26(21(2)40(3)39-20)28-37-29(36-25-13-15-41(16-14-25)17-22-7-5-4-6-8-22)27-30(38-28)42(19-35-27)18-23-9-11-24(12-10-23)31(32,33)34/h4-12,19,25H,13-18H2,1-3H3,(H,36,37,38).
What are the key properties of N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine?
N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine has a molecular weight of 574.66 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine is sourced from PubChem (CID 117091143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).