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

C30H38FN7O — CID 44814465

IUPACN-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-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)cc1F
InChIInChI=1S/C30H38FN7O/c1-19-9-10-20(29(2,3)4)15-23(19)33-27-25-26(32-18-36(25)7)34-28(35-27)37-13-14-38(30(5,6)17-37)21-11-12-24(39-8)22(31)16-21/h9-12,15-16,18H,13-14,17H2,1-8H3,(H,33,34,35)
InChIKeyFZOKSKODODBZQQ-UHFFFAOYSA-N
MW531.68 g/mol
LogP5.97
Rot. Bonds5

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

N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine (PubChem CID 44814465) has the molecular formula C30H38FN7O and a molecular weight of 531.68 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine
PubChem CID44814465
Molecular FormulaC30H38FN7O
Molecular Weight531.68 g/mol
Exact Mass531.31
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-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)cc1F
InChIInChI=1S/C30H38FN7O/c1-19-9-10-20(29(2,3)4)15-23(19)33-27-25-26(32-18-36(25)7)34-28(35-27)37-13-14-38(30(5,6)17-37)21-11-12-24(39-8)22(31)16-21/h9-12,15-16,18H,13-14,17H2,1-8H3,(H,33,34,35)
InChIKeyFZOKSKODODBZQQ-UHFFFAOYSA-N
XLogP5.97
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 55.97
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-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine (CID 44814465) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-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-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-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)cc1F.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine?
The InChIKey is FZOKSKODODBZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN7O/c1-19-9-10-20(29(2,3)4)15-23(19)33-27-25-26(32-18-36(25)7)34-28(35-27)37-13-14-38(30(5,6)17-37)21-11-12-24(39-8)22(31)16-21/h9-12,15-16,18H,13-14,17H2,1-8H3,(H,33,34,35).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine?
N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine has a molecular weight of 531.68 g/mol, XLogP of 5.97, 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-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine is sourced from PubChem (CID 44814465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).