N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7,8-dimethylpurin-6-amine

C31H41N7O — CID 46884678

IUPACN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7,8-dimethylpurin-6-amine
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(n3)nc(C)n4C)CC2(C)C)cc1
InChIInChI=1S/C31H41N7O/c1-20-10-11-22(30(3,4)5)18-25(20)33-28-26-27(32-21(2)36(26)8)34-29(35-28)37-16-17-38(31(6,7)19-37)23-12-14-24(39-9)15-13-23/h10-15,18H,16-17,19H2,1-9H3,(H,33,34,35)
InChIKeyNHPMSJGFXUIGKO-UHFFFAOYSA-N
MW527.72 g/mol
LogP6.14
Rot. Bonds5

About N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7,8-dimethylpurin-6-amine

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7,8-dimethylpurin-6-amine (PubChem CID 46884678) has the molecular formula C31H41N7O and a molecular weight of 527.72 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7,8-dimethylpurin-6-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7,8-dimethylpurin-6-amine
PubChem CID46884678
Molecular FormulaC31H41N7O
Molecular Weight527.72 g/mol
Exact Mass527.34
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7,8-dimethylpurin-6-amine
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(n3)nc(C)n4C)CC2(C)C)cc1
InChIInChI=1S/C31H41N7O/c1-20-10-11-22(30(3,4)5)18-25(20)33-28-26-27(32-21(2)36(26)8)34-29(35-28)37-16-17-38(31(6,7)19-37)23-12-14-24(39-9)15-13-23/h10-15,18H,16-17,19H2,1-9H3,(H,33,34,35)
InChIKeyNHPMSJGFXUIGKO-UHFFFAOYSA-N
XLogP6.14
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.72
LogP ≤ 56.14
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]-7,8-dimethylpurin-6-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7,8-dimethylpurin-6-amine (CID 46884678) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7,8-dimethylpurin-6-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7,8-dimethylpurin-6-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7,8-dimethylpurin-6-amine is COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(n3)nc(C)n4C)CC2(C)C)cc1.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7,8-dimethylpurin-6-amine?
The InChIKey is NHPMSJGFXUIGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O/c1-20-10-11-22(30(3,4)5)18-25(20)33-28-26-27(32-21(2)36(26)8)34-29(35-28)37-16-17-38(31(6,7)19-37)23-12-14-24(39-9)15-13-23/h10-15,18H,16-17,19H2,1-9H3,(H,33,34,35).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7,8-dimethylpurin-6-amine?
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7,8-dimethylpurin-6-amine has a molecular weight of 527.72 g/mol, XLogP of 6.14, 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]-7,8-dimethylpurin-6-amine is sourced from PubChem (CID 46884678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).