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

C28H35N7O — CID 46884705

IUPACN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-methylpurin-6-amine
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1
InChIInChI=1S/C28H35N7O/c1-19-7-8-20(28(2,3)4)17-23(19)30-26-24-25(29-18-33(24)5)31-27(32-26)35-15-13-34(14-16-35)21-9-11-22(36-6)12-10-21/h7-12,17-18H,13-16H2,1-6H3,(H,30,31,32)
InChIKeyWHQAATWJZFYPOM-UHFFFAOYSA-N
MW485.64 g/mol
LogP5.05
Rot. Bonds5

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

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-methylpurin-6-amine (PubChem CID 46884705) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-methylpurin-6-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-methylpurin-6-amine
PubChem CID46884705
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-methylpurin-6-amine
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1
InChIInChI=1S/C28H35N7O/c1-19-7-8-20(28(2,3)4)17-23(19)30-26-24-25(29-18-33(24)5)31-27(32-26)35-15-13-34(14-16-35)21-9-11-22(36-6)12-10-21/h7-12,17-18H,13-16H2,1-6H3,(H,30,31,32)
InChIKeyWHQAATWJZFYPOM-UHFFFAOYSA-N
XLogP5.05
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 55.05
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)piperazin-1-yl]-7-methylpurin-6-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-methylpurin-6-amine (CID 46884705) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-methylpurin-6-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-methylpurin-6-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-methylpurin-6-amine is COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-methylpurin-6-amine?
The InChIKey is WHQAATWJZFYPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O/c1-19-7-8-20(28(2,3)4)17-23(19)30-26-24-25(29-18-33(24)5)31-27(32-26)35-15-13-34(14-16-35)21-9-11-22(36-6)12-10-21/h7-12,17-18H,13-16H2,1-6H3,(H,30,31,32).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-methylpurin-6-amine?
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-methylpurin-6-amine has a molecular weight of 485.64 g/mol, XLogP of 5.05, 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)piperazin-1-yl]-7-methylpurin-6-amine is sourced from PubChem (CID 46884705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).