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

C30H39N7O — CID 44626366

IUPACN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2(C)C)cc1
InChIInChI=1S/C30H39N7O/c1-20-9-10-21(29(2,3)4)17-24(20)32-27-25-26(31-19-35(25)7)33-28(34-27)36-15-16-37(30(5,6)18-36)22-11-13-23(38-8)14-12-22/h9-14,17,19H,15-16,18H2,1-8H3,(H,32,33,34)
InChIKeyLETXNEXDRSODKD-UHFFFAOYSA-N
MW513.69 g/mol
LogP5.83
Rot. Bonds5

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

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine (PubChem CID 44626366) has the molecular formula C30H39N7O and a molecular weight of 513.69 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine
PubChem CID44626366
Molecular FormulaC30H39N7O
Molecular Weight513.69 g/mol
Exact Mass513.32
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2(C)C)cc1
InChIInChI=1S/C30H39N7O/c1-20-9-10-21(29(2,3)4)17-24(20)32-27-25-26(31-19-35(25)7)33-28(34-27)36-15-16-37(30(5,6)18-36)22-11-13-23(38-8)14-12-22/h9-14,17,19H,15-16,18H2,1-8H3,(H,32,33,34)
InChIKeyLETXNEXDRSODKD-UHFFFAOYSA-N
XLogP5.83
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-7-methylpurin-6-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine (CID 44626366) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine is COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2(C)C)cc1.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine?
The InChIKey is LETXNEXDRSODKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O/c1-20-9-10-21(29(2,3)4)17-24(20)32-27-25-26(31-19-35(25)7)33-28(34-27)36-15-16-37(30(5,6)18-36)22-11-13-23(38-8)14-12-22/h9-14,17,19H,15-16,18H2,1-8H3,(H,32,33,34).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine?
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine has a molecular weight of 513.69 g/mol, XLogP of 5.83, 5 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-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine is sourced from PubChem (CID 44626366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).