N-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine

C25H32N8 — CID 46884743

IUPACN-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine
SMILESCc1ccc(C(C)(C)C)cc1Nc1nc(N2CCC(n3ccnc3)CC2)nc2ncn(C)c12
InChIInChI=1S/C25H32N8/c1-17-6-7-18(25(2,3)4)14-20(17)28-23-21-22(27-16-31(21)5)29-24(30-23)32-11-8-19(9-12-32)33-13-10-26-15-33/h6-7,10,13-16,19H,8-9,11-12H2,1-5H3,(H,28,29,30)
InChIKeyXUNQCMHYYUOYNR-UHFFFAOYSA-N
MW444.59 g/mol
LogP4.75
Rot. Bonds4

About N-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine

N-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine (PubChem CID 46884743) has the molecular formula C25H32N8 and a molecular weight of 444.59 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine
PubChem CID46884743
Molecular FormulaC25H32N8
Molecular Weight444.59 g/mol
Exact Mass444.27
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine
SMILESCc1ccc(C(C)(C)C)cc1Nc1nc(N2CCC(n3ccnc3)CC2)nc2ncn(C)c12
InChIInChI=1S/C25H32N8/c1-17-6-7-18(25(2,3)4)14-20(17)28-23-21-22(27-16-31(21)5)29-24(30-23)32-11-8-19(9-12-32)33-13-10-26-15-33/h6-7,10,13-16,19H,8-9,11-12H2,1-5H3,(H,28,29,30)
InChIKeyXUNQCMHYYUOYNR-UHFFFAOYSA-N
XLogP4.75
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine (CID 46884743) is N-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine is Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCC(n3ccnc3)CC2)nc2ncn(C)c12.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine?
The InChIKey is XUNQCMHYYUOYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8/c1-17-6-7-18(25(2,3)4)14-20(17)28-23-21-22(27-16-31(21)5)29-24(30-23)32-11-8-19(9-12-32)33-13-10-26-15-33/h6-7,10,13-16,19H,8-9,11-12H2,1-5H3,(H,28,29,30).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine?
N-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine has a molecular weight of 444.59 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine is sourced from PubChem (CID 46884743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).