4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide

C37H37N5O3 — CID 66895537

IUPAC4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C)nc(Nc2ccc(C(=O)Nc3ccccc3)cc2)c1=O
InChIInChI=1S/C37H37N5O3/c1-6-42-23-32(30-13-10-14-31(24(30)2)41-35(44)25-15-19-27(20-16-25)37(3,4)5)40-33(36(42)45)38-29-21-17-26(18-22-29)34(43)39-28-11-8-7-9-12-28/h7-23H,6H2,1-5H3,(H,38,40)(H,39,43)(H,41,44)
InChIKeyDTBWQFKKZKUEFS-UHFFFAOYSA-N
MW599.74 g/mol
LogP7.78
Rot. Bonds8

About 4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 66895537) has the molecular formula C37H37N5O3 and a molecular weight of 599.74 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID66895537
Molecular FormulaC37H37N5O3
Molecular Weight599.74 g/mol
Exact Mass599.29
IUPAC Name4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C)nc(Nc2ccc(C(=O)Nc3ccccc3)cc2)c1=O
InChIInChI=1S/C37H37N5O3/c1-6-42-23-32(30-13-10-14-31(24(30)2)41-35(44)25-15-19-27(20-16-25)37(3,4)5)40-33(36(42)45)38-29-21-17-26(18-22-29)34(43)39-28-11-8-7-9-12-28/h7-23H,6H2,1-5H3,(H,38,40)(H,39,43)(H,41,44)
InChIKeyDTBWQFKKZKUEFS-UHFFFAOYSA-N
XLogP7.78
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 66894961
N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 66895931
4-tert-butyl-N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
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-propan-2-ylanilino)pyrazin-2-yl]phenyl]benzamide
CID 163268587
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-[3-(hydroxymethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 11852272
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-[2-methyl-3-[4-methyl-6-[(1-oxidopyridin-1-ium-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895532
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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide (CID 66895537) is 4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide is CCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C)nc(Nc2ccc(C(=O)Nc3ccccc3)cc2)c1=O.
What is the InChIKey of 4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is DTBWQFKKZKUEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O3/c1-6-42-23-32(30-13-10-14-31(24(30)2)41-35(44)25-15-19-27(20-16-25)37(3,4)5)40-33(36(42)45)38-29-21-17-26(18-22-29)34(43)39-28-11-8-7-9-12-28/h7-23H,6H2,1-5H3,(H,38,40)(H,39,43)(H,41,44).
What are the key properties of 4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 599.74 g/mol, XLogP of 7.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 66895537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).