N-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide

C36H42N6O3 — CID 11852370

IUPACN-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
SMILESCC(=O)N1CCCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C36H42N6O3/c1-24-30(9-7-10-31(24)39-34(44)26-11-13-27(14-12-26)36(3,4)5)32-23-40(6)35(45)33(38-32)37-28-15-17-29(18-16-28)42-20-8-19-41(21-22-42)25(2)43/h7,9-18,23H,8,19-22H2,1-6H3,(H,37,38)(H,39,44)
InChIKeyCIBGHCGZPPFHTN-UHFFFAOYSA-N
MW606.77 g/mol
LogP6.11
Rot. Bonds6

About N-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide

N-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (PubChem CID 11852370) has the molecular formula C36H42N6O3 and a molecular weight of 606.77 g/mol. Its IUPAC name is N-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
PubChem CID11852370
Molecular FormulaC36H42N6O3
Molecular Weight606.77 g/mol
Exact Mass606.33
IUPAC NameN-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
SMILESCC(=O)N1CCCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C36H42N6O3/c1-24-30(9-7-10-31(24)39-34(44)26-11-13-27(14-12-26)36(3,4)5)32-23-40(6)35(45)33(38-32)37-28-15-17-29(18-16-28)42-20-8-19-41(21-22-42)25(2)43/h7,9-18,23H,8,19-22H2,1-6H3,(H,37,38)(H,39,44)
InChIKeyCIBGHCGZPPFHTN-UHFFFAOYSA-N
XLogP6.11
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[3-[6-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 66895894
N-[3-[6-[4-(4-aminopiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58729094
N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-piperidin-1-ylbenzamide
CID 134812703
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895059
4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895717
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 126668115
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-(2-hydroxyethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729053
4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-sulfamoylanilino)pyrazin-2-yl]phenyl]benzamide
CID 58728997
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
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 N-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (CID 11852370) is N-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is CC(=O)N1CCCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cn(C)c3=O)cc2)CC1.
What is the InChIKey of N-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The InChIKey is CIBGHCGZPPFHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O3/c1-24-30(9-7-10-31(24)39-34(44)26-11-13-27(14-12-26)36(3,4)5)32-23-40(6)35(45)33(38-32)37-28-15-17-29(18-16-28)42-20-8-19-41(21-22-42)25(2)43/h7,9-18,23H,8,19-22H2,1-6H3,(H,37,38)(H,39,44).
What are the key properties of N-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
N-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide has a molecular weight of 606.77 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 11852370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).