N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C31H30F3N7 — CID 117088774

IUPACN-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCN1CCN(c2ccc(-c3nc(NCc4ccccc4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1
InChIInChI=1S/C31H30F3N7/c1-39-15-17-40(18-16-39)26-13-9-24(10-14-26)28-37-29(35-19-22-5-3-2-4-6-22)27-30(38-28)41(21-36-27)20-23-7-11-25(12-8-23)31(32,33)34/h2-14,21H,15-20H2,1H3,(H,35,37,38)
InChIKeyLBVAYJBNGJSRTI-UHFFFAOYSA-N
MW557.62 g/mol
LogP5.92
Rot. Bonds7

About N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117088774) has the molecular formula C31H30F3N7 and a molecular weight of 557.62 g/mol. Its IUPAC name is N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117088774
Molecular FormulaC31H30F3N7
Molecular Weight557.62 g/mol
Exact Mass557.25
IUPAC NameN-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCN1CCN(c2ccc(-c3nc(NCc4ccccc4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1
InChIInChI=1S/C31H30F3N7/c1-39-15-17-40(18-16-39)26-13-9-24(10-14-26)28-37-29(35-19-22-5-3-2-4-6-22)27-30(38-28)41(21-36-27)20-23-7-11-25(12-8-23)31(32,33)34/h2-14,21H,15-20H2,1H3,(H,35,37,38)
InChIKeyLBVAYJBNGJSRTI-UHFFFAOYSA-N
XLogP5.92
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079733
4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117092399
[1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol
CID 117082494
2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117082690
N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 24777799
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088689
2-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117090278
1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide
CID 117082323
N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
CID 117080531
6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117090870
2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117092432

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117088774) is N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is CN1CCN(c2ccc(-c3nc(NCc4ccccc4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1.
What is the InChIKey of N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is LBVAYJBNGJSRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7/c1-39-15-17-40(18-16-39)26-13-9-24(10-14-26)28-37-29(35-19-22-5-3-2-4-6-22)27-30(38-28)41(21-36-27)20-23-7-11-25(12-8-23)31(32,33)34/h2-14,21H,15-20H2,1H3,(H,35,37,38).
What are the key properties of N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 557.62 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117088774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).