N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7H-purin-6-amine

C29H37N7O — CID 46884650

IUPACN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7H-purin-6-amine
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4[nH]cnc4n3)CC2(C)C)cc1
InChIInChI=1S/C29H37N7O/c1-19-8-9-20(28(2,3)4)16-23(19)32-26-24-25(31-18-30-24)33-27(34-26)35-14-15-36(29(5,6)17-35)21-10-12-22(37-7)13-11-21/h8-13,16,18H,14-15,17H2,1-7H3,(H2,30,31,32,33,34)
InChIKeyPPQXTGDQNFFVMX-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.82
Rot. Bonds5

About N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7H-purin-6-amine

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7H-purin-6-amine (PubChem CID 46884650) has the molecular formula C29H37N7O and a molecular weight of 499.66 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7H-purin-6-amine
PubChem CID46884650
Molecular FormulaC29H37N7O
Molecular Weight499.66 g/mol
Exact Mass499.31
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7H-purin-6-amine
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4[nH]cnc4n3)CC2(C)C)cc1
InChIInChI=1S/C29H37N7O/c1-19-8-9-20(28(2,3)4)16-23(19)32-26-24-25(31-18-30-24)33-27(34-26)35-14-15-36(29(5,6)17-35)21-10-12-22(37-7)13-11-21/h8-13,16,18H,14-15,17H2,1-7H3,(H2,30,31,32,33,34)
InChIKeyPPQXTGDQNFFVMX-UHFFFAOYSA-N
XLogP5.82
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7H-purin-6-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7H-purin-6-amine (CID 46884650) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7H-purin-6-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7H-purin-6-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7H-purin-6-amine is COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4[nH]cnc4n3)CC2(C)C)cc1.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7H-purin-6-amine?
The InChIKey is PPQXTGDQNFFVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O/c1-19-8-9-20(28(2,3)4)16-23(19)32-26-24-25(31-18-30-24)33-27(34-26)35-14-15-36(29(5,6)17-35)21-10-12-22(37-7)13-11-21/h8-13,16,18H,14-15,17H2,1-7H3,(H2,30,31,32,33,34).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7H-purin-6-amine?
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7H-purin-6-amine has a molecular weight of 499.66 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7H-purin-6-amine is sourced from PubChem (CID 46884650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).