N-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid

C24H22Cl2F3N5O2 — CID 68960389

IUPACN-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(Nc2ncnc3nc(Cc4c(Cl)cccc4Cl)[nH]c23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21Cl2N5.C2HF3O2/c1-22(2,3)13-7-9-14(10-8-13)27-20-19-21(26-12-25-20)29-18(28-19)11-15-16(23)5-4-6-17(15)24;3-2(4,5)1(6)7/h4-10,12H,11H2,1-3H3,(H2,25,26,27,28,29);(H,6,7)
InChIKeyDHYYLZCOUABRQF-UHFFFAOYSA-N
MW540.37 g/mol
LogP6.92
Rot. Bonds4

About N-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid

N-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 68960389) has the molecular formula C24H22Cl2F3N5O2 and a molecular weight of 540.37 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid
PubChem CID68960389
Molecular FormulaC24H22Cl2F3N5O2
Molecular Weight540.37 g/mol
Exact Mass539.11
IUPAC NameN-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(Nc2ncnc3nc(Cc4c(Cl)cccc4Cl)[nH]c23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21Cl2N5.C2HF3O2/c1-22(2,3)13-7-9-14(10-8-13)27-20-19-21(26-12-25-20)29-18(28-19)11-15-16(23)5-4-6-17(15)24;3-2(4,5)1(6)7/h4-10,12H,11H2,1-3H3,(H2,25,26,27,28,29);(H,6,7)
InChIKeyDHYYLZCOUABRQF-UHFFFAOYSA-N
XLogP6.92
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.37
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate
CID 42642588
6-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 153247661
5-[8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-yl]-2-(trifluoromethyl)aniline
CID 89314607
2-[(2,6-dichlorophenyl)methyl]-N-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 42641006
8-N-[2-(trifluoromethyl)phenyl]-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine
CID 42642441
6-N-methyl-8-N-phenyl-7H-purine-6,8-diamine
CID 13199460
N-(4-tert-butylphenyl)-6-chloro-5-propylpyrimidin-4-amine
CID 63733908
2-[(2,6-dichlorophenyl)methyl]-5-N-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 143821795
2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24882956
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 58562141
N-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide
CID 117088567
6-chloro-5-ethyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 63735246

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid (CID 68960389) is N-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid is CC(C)(C)c1ccc(Nc2ncnc3nc(Cc4c(Cl)cccc4Cl)[nH]c23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DHYYLZCOUABRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5.C2HF3O2/c1-22(2,3)13-7-9-14(10-8-13)27-20-19-21(26-12-25-20)29-18(28-19)11-15-16(23)5-4-6-17(15)24;3-2(4,5)1(6)7/h4-10,12H,11H2,1-3H3,(H2,25,26,27,28,29);(H,6,7).
What are the key properties of N-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid?
N-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 540.37 g/mol, XLogP of 6.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68960389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).