N-[3-[6-(3-amino-4-methoxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide

C30H33N5O3 — CID 58728990

IUPACN-[3-[6-(3-amino-4-methoxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
SMILESCOc1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)cc1N
InChIInChI=1S/C30H33N5O3/c1-18-22(8-7-9-24(18)34-28(36)19-10-12-20(13-11-19)30(2,3)4)25-17-35(5)29(37)27(33-25)32-21-14-15-26(38-6)23(31)16-21/h7-17H,31H2,1-6H3,(H,32,33)(H,34,36)
InChIKeyHGNMCUCTRAVQLI-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.64
Rot. Bonds6

About N-[3-[6-(3-amino-4-methoxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide

N-[3-[6-(3-amino-4-methoxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (PubChem CID 58728990) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[3-[6-(3-amino-4-methoxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[6-(3-amino-4-methoxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
PubChem CID58728990
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC NameN-[3-[6-(3-amino-4-methoxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
SMILESCOc1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)cc1N
InChIInChI=1S/C30H33N5O3/c1-18-22(8-7-9-24(18)34-28(36)19-10-12-20(13-11-19)30(2,3)4)25-17-35(5)29(37)27(33-25)32-21-14-15-26(38-6)23(31)16-21/h7-17H,31H2,1-6H3,(H,32,33)(H,34,36)
InChIKeyHGNMCUCTRAVQLI-UHFFFAOYSA-N
XLogP5.64
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(3-amino-4-methoxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[6-(3-amino-4-methoxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (CID 58728990) is N-[3-[6-(3-amino-4-methoxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[6-(3-amino-4-methoxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[6-(3-amino-4-methoxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is COc1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)cc1N.
What is the InChIKey of N-[3-[6-(3-amino-4-methoxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The InChIKey is HGNMCUCTRAVQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-18-22(8-7-9-24(18)34-28(36)19-10-12-20(13-11-19)30(2,3)4)25-17-35(5)29(37)27(33-25)32-21-14-15-26(38-6)23(31)16-21/h7-17H,31H2,1-6H3,(H,32,33)(H,34,36).
What are the key properties of N-[3-[6-(3-amino-4-methoxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
N-[3-[6-(3-amino-4-methoxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide has a molecular weight of 511.63 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(3-amino-4-methoxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 58728990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).