N-(5-tert-butyl-2-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpyrazin-2-amine

C27H35N5O — CID 59443402

IUPACN-(5-tert-butyl-2-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpyrazin-2-amine
SMILESCOc1ccc(N2CCN(c3cnc(C)c(Nc4cc(C(C)(C)C)ccc4C)n3)CC2)cc1
InChIInChI=1S/C27H35N5O/c1-19-7-8-21(27(3,4)5)17-24(19)29-26-20(2)28-18-25(30-26)32-15-13-31(14-16-32)22-9-11-23(33-6)12-10-22/h7-12,17-18H,13-16H2,1-6H3,(H,29,30)
InChIKeyLYFDWVXIFJZESY-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.47
Rot. Bonds5

About N-(5-tert-butyl-2-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpyrazin-2-amine

N-(5-tert-butyl-2-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpyrazin-2-amine (PubChem CID 59443402) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpyrazin-2-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpyrazin-2-amine
PubChem CID59443402
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpyrazin-2-amine
SMILESCOc1ccc(N2CCN(c3cnc(C)c(Nc4cc(C(C)(C)C)ccc4C)n3)CC2)cc1
InChIInChI=1S/C27H35N5O/c1-19-7-8-21(27(3,4)5)17-24(19)29-26-20(2)28-18-25(30-26)32-15-13-31(14-16-32)22-9-11-23(33-6)12-10-22/h7-12,17-18H,13-16H2,1-6H3,(H,29,30)
InChIKeyLYFDWVXIFJZESY-UHFFFAOYSA-N
XLogP5.47
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpyrazin-2-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpyrazin-2-amine (CID 59443402) is N-(5-tert-butyl-2-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpyrazin-2-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpyrazin-2-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpyrazin-2-amine is COc1ccc(N2CCN(c3cnc(C)c(Nc4cc(C(C)(C)C)ccc4C)n3)CC2)cc1.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpyrazin-2-amine?
The InChIKey is LYFDWVXIFJZESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-19-7-8-21(27(3,4)5)17-24(19)29-26-20(2)28-18-25(30-26)32-15-13-31(14-16-32)22-9-11-23(33-6)12-10-22/h7-12,17-18H,13-16H2,1-6H3,(H,29,30).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpyrazin-2-amine?
N-(5-tert-butyl-2-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpyrazin-2-amine has a molecular weight of 445.61 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpyrazin-2-amine is sourced from PubChem (CID 59443402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).