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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Related Compounds

9-butyl-8-(4-methoxybenzyl)-9H-purin-6-amine
CID 5289227
1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
CID 3697969
2,4-Disubstituted Pyrimidine 2g
CID 5329420
1-{9-isopropyl-6-[(4-methoxyphenyl)amino]-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538966
1-(4-methoxyphenyl)-N-(4-methylbenzyl)-1H-benzimidazol-5-amine
CID 4341432
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 25183355
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]triazolo[4,5-b]pyridin-6-amine
CID 42602774
N-[7-(4-methoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 4905403
6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine
CID 756705
3-(5-ethoxy-2-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 71520979
3-[8-Amino-1-(4-methoxy-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 71762923
N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine
CID 73355620

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).