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

C32H43N7O — CID 46884676

IUPACN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-propan-2-ylpurin-6-amine
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C(C)C)n3)CC2(C)C)cc1
InChIInChI=1S/C32H43N7O/c1-21(2)38-20-33-28-27(38)29(34-26-18-23(31(4,5)6)11-10-22(26)3)36-30(35-28)37-16-17-39(32(7,8)19-37)24-12-14-25(40-9)15-13-24/h10-15,18,20-21H,16-17,19H2,1-9H3,(H,34,35,36)
InChIKeyVAEZRZMYYUGCFP-UHFFFAOYSA-N
MW541.74 g/mol
LogP6.87
Rot. Bonds6

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

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-propan-2-ylpurin-6-amine (PubChem CID 46884676) has the molecular formula C32H43N7O and a molecular weight of 541.74 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-propan-2-ylpurin-6-amine
PubChem CID46884676
Molecular FormulaC32H43N7O
Molecular Weight541.74 g/mol
Exact Mass541.35
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-propan-2-ylpurin-6-amine
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C(C)C)n3)CC2(C)C)cc1
InChIInChI=1S/C32H43N7O/c1-21(2)38-20-33-28-27(38)29(34-26-18-23(31(4,5)6)11-10-22(26)3)36-30(35-28)37-16-17-39(32(7,8)19-37)24-12-14-25(40-9)15-13-24/h10-15,18,20-21H,16-17,19H2,1-9H3,(H,34,35,36)
InChIKeyVAEZRZMYYUGCFP-UHFFFAOYSA-N
XLogP6.87
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 56.87
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-propan-2-ylpurin-6-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-propan-2-ylpurin-6-amine (CID 46884676) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-propan-2-ylpurin-6-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-propan-2-ylpurin-6-amine is COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C(C)C)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-propan-2-ylpurin-6-amine?
The InChIKey is VAEZRZMYYUGCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O/c1-21(2)38-20-33-28-27(38)29(34-26-18-23(31(4,5)6)11-10-22(26)3)36-30(35-28)37-16-17-39(32(7,8)19-37)24-12-14-25(40-9)15-13-24/h10-15,18,20-21H,16-17,19H2,1-9H3,(H,34,35,36).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-propan-2-ylpurin-6-amine?
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-propan-2-ylpurin-6-amine has a molecular weight of 541.74 g/mol, XLogP of 6.87, 6 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-propan-2-ylpurin-6-amine is sourced from PubChem (CID 46884676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).