4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(2-propylheptoxy)anilino]pyrazin-2-yl]phenyl]benzamide

C39H50N4O3 — CID 143646259

IUPAC4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(2-propylheptoxy)anilino]pyrazin-2-yl]phenyl]benzamide
SMILESCCCCCC(CCC)COc1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)cc1
InChIInChI=1S/C39H50N4O3/c1-8-10-11-14-28(13-9-2)26-46-32-23-21-31(22-24-32)40-36-38(45)43(7)25-35(41-36)33-15-12-16-34(27(33)3)42-37(44)29-17-19-30(20-18-29)39(4,5)6/h12,15-25,28H,8-11,13-14,26H2,1-7H3,(H,40,41)(H,42,44)
InChIKeyJTMNKLSOBFAJHO-UHFFFAOYSA-N
MW622.85 g/mol
LogP9.42
Rot. Bonds14

About 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(2-propylheptoxy)anilino]pyrazin-2-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(2-propylheptoxy)anilino]pyrazin-2-yl]phenyl]benzamide (PubChem CID 143646259) has the molecular formula C39H50N4O3 and a molecular weight of 622.85 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(2-propylheptoxy)anilino]pyrazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(2-propylheptoxy)anilino]pyrazin-2-yl]phenyl]benzamide
PubChem CID143646259
Molecular FormulaC39H50N4O3
Molecular Weight622.85 g/mol
Exact Mass622.39
IUPAC Name4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(2-propylheptoxy)anilino]pyrazin-2-yl]phenyl]benzamide
SMILESCCCCCC(CCC)COc1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)cc1
InChIInChI=1S/C39H50N4O3/c1-8-10-11-14-28(13-9-2)26-46-32-23-21-31(22-24-32)40-36-38(45)43(7)25-35(41-36)33-15-12-16-34(27(33)3)42-37(44)29-17-19-30(20-18-29)39(4,5)6/h12,15-25,28H,8-11,13-14,26H2,1-7H3,(H,40,41)(H,42,44)
InChIKeyJTMNKLSOBFAJHO-UHFFFAOYSA-N
XLogP9.42
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.85
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 58729053
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
CID 11852476
4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-sulfamoylanilino)pyrazin-2-yl]phenyl]benzamide
CID 58728997
4-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729126
4-tert-butyl-N-[3-[6-[4-(hydroxymethyl)-3-methoxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729009
4-tert-butyl-N-[3-[6-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 66895894
4-tert-butyl-N-[3-[6-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 24857324
N-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58728910
4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid
CID 58728966
4-tert-butyl-N-[3-[6-[3-(hydroxymethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 11852272
5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one
CID 59374901

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(2-propylheptoxy)anilino]pyrazin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(2-propylheptoxy)anilino]pyrazin-2-yl]phenyl]benzamide (CID 143646259) is 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(2-propylheptoxy)anilino]pyrazin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(2-propylheptoxy)anilino]pyrazin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(2-propylheptoxy)anilino]pyrazin-2-yl]phenyl]benzamide is CCCCCC(CCC)COc1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(2-propylheptoxy)anilino]pyrazin-2-yl]phenyl]benzamide?
The InChIKey is JTMNKLSOBFAJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O3/c1-8-10-11-14-28(13-9-2)26-46-32-23-21-31(22-24-32)40-36-38(45)43(7)25-35(41-36)33-15-12-16-34(27(33)3)42-37(44)29-17-19-30(20-18-29)39(4,5)6/h12,15-25,28H,8-11,13-14,26H2,1-7H3,(H,40,41)(H,42,44).
What are the key properties of 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(2-propylheptoxy)anilino]pyrazin-2-yl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(2-propylheptoxy)anilino]pyrazin-2-yl]phenyl]benzamide has a molecular weight of 622.85 g/mol, XLogP of 9.42, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(2-propylheptoxy)anilino]pyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 143646259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).