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

C33H35F3N8 — CID 117091108

IUPAC6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESCN(C)c1cccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1
InChIInChI=1S/C33H35F3N8/c1-42(2)28-10-6-9-27(19-28)39-32-40-30(38-26-15-17-43(18-16-26)20-23-7-4-3-5-8-23)29-31(41-32)44(22-37-29)21-24-11-13-25(14-12-24)33(34,35)36/h3-14,19,22,26H,15-18,20-21H2,1-2H3,(H2,38,39,40,41)
InChIKeyBZHQJNMALBGNAW-UHFFFAOYSA-N
MW600.69 g/mol
LogP6.78
Rot. Bonds9

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

6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117091108) has the molecular formula C33H35F3N8 and a molecular weight of 600.69 g/mol. Its IUPAC name is 6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117091108
Molecular FormulaC33H35F3N8
Molecular Weight600.69 g/mol
Exact Mass600.29
IUPAC Name6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESCN(C)c1cccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1
InChIInChI=1S/C33H35F3N8/c1-42(2)28-10-6-9-27(19-28)39-32-40-30(38-26-15-17-43(18-16-26)20-23-7-4-3-5-8-23)29-31(41-32)44(22-37-29)21-24-11-13-25(14-12-24)33(34,35)36/h3-14,19,22,26H,15-18,20-21H2,1-2H3,(H2,38,39,40,41)
InChIKeyBZHQJNMALBGNAW-UHFFFAOYSA-N
XLogP6.78
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117092432
2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080130
N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
CID 117091143
4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117084754
2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117082595
4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117092399
1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117080041
6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117086459
1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one
CID 117079929
4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117084473
N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117079689
6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079961

Frequently Asked Questions

What is the IUPAC name of 6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117091108) is 6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is CN(C)c1cccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1.
What is the InChIKey of 6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is BZHQJNMALBGNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N8/c1-42(2)28-10-6-9-27(19-28)39-32-40-30(38-26-15-17-43(18-16-26)20-23-7-4-3-5-8-23)29-31(41-32)44(22-37-29)21-24-11-13-25(14-12-24)33(34,35)36/h3-14,19,22,26H,15-18,20-21H2,1-2H3,(H2,38,39,40,41).
What are the key properties of 6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 600.69 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117091108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).