8-N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine

C23H21Cl2F3N8 — CID 42642556

IUPAC8-N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine
SMILESCN1CCN(c2nc(Nc3ccc(C(F)(F)F)cc3)c3[nH]c(Nc4c(Cl)cccc4Cl)nc3n2)CC1
InChIInChI=1S/C23H21Cl2F3N8/c1-35-9-11-36(12-10-35)22-33-19(29-14-7-5-13(6-8-14)23(26,27)28)18-20(34-22)32-21(31-18)30-17-15(24)3-2-4-16(17)25/h2-8H,9-12H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyJSUXLFNAJRUTLM-UHFFFAOYSA-N
MW537.38 g/mol
LogP5.92
Rot. Bonds5

About 8-N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine

8-N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine (PubChem CID 42642556) has the molecular formula C23H21Cl2F3N8 and a molecular weight of 537.38 g/mol. Its IUPAC name is 8-N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine.

Molecular Properties

Compound Name8-N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine
PubChem CID42642556
Molecular FormulaC23H21Cl2F3N8
Molecular Weight537.38 g/mol
Exact Mass536.12
IUPAC Name8-N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine
SMILESCN1CCN(c2nc(Nc3ccc(C(F)(F)F)cc3)c3[nH]c(Nc4c(Cl)cccc4Cl)nc3n2)CC1
InChIInChI=1S/C23H21Cl2F3N8/c1-35-9-11-36(12-10-35)22-33-19(29-14-7-5-13(6-8-14)23(26,27)28)18-20(34-22)32-21(31-18)30-17-15(24)3-2-4-16(17)25/h2-8H,9-12H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyJSUXLFNAJRUTLM-UHFFFAOYSA-N
XLogP5.92
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.38
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine with MolForge

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Related Compounds

1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol
CID 22901328
methane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol
CID 158264623
6-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112914072
6-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-4-N-methyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 11669890
8-N-[2-(trifluoromethyl)phenyl]-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine
CID 42642441
2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109302142
2-(4-methylpiperazin-1-yl)-N-phenylquinazolin-4-amine
CID 25178130
1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122357114
N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 30859379
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 122357061
N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pteridin-4-amine
CID 171653777
2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 104787085

Frequently Asked Questions

What is the IUPAC name of 8-N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine?
The IUPAC name of 8-N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine (CID 42642556) is 8-N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine.
What is the SMILES notation for 8-N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine?
The canonical SMILES for 8-N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine is CN1CCN(c2nc(Nc3ccc(C(F)(F)F)cc3)c3[nH]c(Nc4c(Cl)cccc4Cl)nc3n2)CC1.
What is the InChIKey of 8-N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine?
The InChIKey is JSUXLFNAJRUTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N8/c1-35-9-11-36(12-10-35)22-33-19(29-14-7-5-13(6-8-14)23(26,27)28)18-20(34-22)32-21(31-18)30-17-15(24)3-2-4-16(17)25/h2-8H,9-12H2,1H3,(H3,29,30,31,32,33,34).
What are the key properties of 8-N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine?
8-N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine has a molecular weight of 537.38 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine is sourced from PubChem (CID 42642556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).