2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C36H42N6O3 — CID 174548989

IUPAC2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCCCCc1ccccc1C(=O)Nc1cccc(-c2cn(CC)c(=O)c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)c1C
InChIInChI=1S/C36H42N6O3/c1-5-7-11-26-12-8-9-13-30(26)34(43)39-31-15-10-14-29(25(31)3)32-24-41(6-2)36(45)33(38-32)37-28-18-16-27(17-19-28)35(44)42-22-20-40(4)21-23-42/h8-10,12-19,24H,5-7,11,20-23H2,1-4H3,(H,37,38)(H,39,43)
InChIKeyUTNHEHQZROTOQH-UHFFFAOYSA-N
MW606.77 g/mol
LogP5.96
Rot. Bonds10

About 2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 174548989) has the molecular formula C36H42N6O3 and a molecular weight of 606.77 g/mol. Its IUPAC name is 2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID174548989
Molecular FormulaC36H42N6O3
Molecular Weight606.77 g/mol
Exact Mass606.33
IUPAC Name2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCCCCc1ccccc1C(=O)Nc1cccc(-c2cn(CC)c(=O)c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)c1C
InChIInChI=1S/C36H42N6O3/c1-5-7-11-26-12-8-9-13-30(26)34(43)39-31-15-10-14-29(25(31)3)32-24-41(6-2)36(45)33(38-32)37-28-18-16-27(17-19-28)35(44)42-22-20-40(4)21-23-42/h8-10,12-19,24H,5-7,11,20-23H2,1-4H3,(H,37,38)(H,39,43)
InChIKeyUTNHEHQZROTOQH-UHFFFAOYSA-N
XLogP5.96
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide
CID 174563969
2-butyl-N-[2-methyl-3-[4-methyl-6-(4-nitroanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
CID 174563976
N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-piperidin-1-ylbenzamide
CID 134812703
2-butyl-N-[3-[6-[4-[2-(hydroxymethyl)morpholine-4-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]pyridine-3-carboxamide
CID 175258596
2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 174549037
2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 174549019
4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide
CID 66895537
2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide
CID 118071911
2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 175258599
4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 66894961
2-butyl-N-[3-[6-[(1-hydroxy-4-pyridinylidene)amino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 174549002
4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 11851477

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 174548989) is 2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is CCCCc1ccccc1C(=O)Nc1cccc(-c2cn(CC)c(=O)c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)c1C.
What is the InChIKey of 2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is UTNHEHQZROTOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O3/c1-5-7-11-26-12-8-9-13-30(26)34(43)39-31-15-10-14-29(25(31)3)32-24-41(6-2)36(45)33(38-32)37-28-18-16-27(17-19-28)35(44)42-22-20-40(4)21-23-42/h8-10,12-19,24H,5-7,11,20-23H2,1-4H3,(H,37,38)(H,39,43).
What are the key properties of 2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 606.77 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 174548989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).