2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine

C22H30F3N7 — CID 145413187

IUPAC2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine
SMILESCC(C)(C)Nc1ncc2[nH]c(Nc3cccc(C(F)(F)F)c3)nc2n1.NC1CCCCC1
InChIInChI=1S/C16H17F3N6.C6H13N/c1-15(2,3)25-13-20-8-11-12(23-13)24-14(22-11)21-10-6-4-5-9(7-10)16(17,18)19;7-6-4-2-1-3-5-6/h4-8H,1-3H3,(H3,20,21,22,23,24,25);6H,1-5,7H2
InChIKeyPIAROCRDQJKCBW-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.60
Rot. Bonds3

About 2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine

2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine (PubChem CID 145413187) has the molecular formula C22H30F3N7 and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine
PubChem CID145413187
Molecular FormulaC22H30F3N7
Molecular Weight449.53 g/mol
Exact Mass449.25
IUPAC Name2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine
SMILESCC(C)(C)Nc1ncc2[nH]c(Nc3cccc(C(F)(F)F)c3)nc2n1.NC1CCCCC1
InChIInChI=1S/C16H17F3N6.C6H13N/c1-15(2,3)25-13-20-8-11-12(23-13)24-14(22-11)21-10-6-4-5-9(7-10)16(17,18)19;7-6-4-2-1-3-5-6/h4-8H,1-3H3,(H3,20,21,22,23,24,25);6H,1-5,7H2
InChIKeyPIAROCRDQJKCBW-UHFFFAOYSA-N
XLogP5.60
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine 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

8-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-N-(1-methylcyclobutyl)-7H-purine-2,8-diamine
CID 140821821
2-N-cycloheptyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112899975
2-N-tert-butyl-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112924811
N-cycloheptyl-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109263138
[2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate
CID 140821903
5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112958954
7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one
CID 135540601
5-methyl-2-N-propan-2-yl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 143939193
4-cyclodecyl-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 143835295
2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741458
6-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709314
5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112939226

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine?
The IUPAC name of 2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine (CID 145413187) is 2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine.
What is the SMILES notation for 2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine?
The canonical SMILES for 2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine is CC(C)(C)Nc1ncc2[nH]c(Nc3cccc(C(F)(F)F)c3)nc2n1.NC1CCCCC1.
What is the InChIKey of 2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine?
The InChIKey is PIAROCRDQJKCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6.C6H13N/c1-15(2,3)25-13-20-8-11-12(23-13)24-14(22-11)21-10-6-4-5-9(7-10)16(17,18)19;7-6-4-2-1-3-5-6/h4-8H,1-3H3,(H3,20,21,22,23,24,25);6H,1-5,7H2.
What are the key properties of 2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine?
2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine has a molecular weight of 449.53 g/mol, XLogP of 5.60, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine is sourced from PubChem (CID 145413187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).