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

C32H36N6O3 — CID 58728910

IUPACN-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(CNCC(N)=O)cc2)n1
InChIInChI=1S/C32H36N6O3/c1-20-25(7-6-8-26(20)37-30(40)22-11-13-23(14-12-22)32(2,3)4)27-19-38(5)31(41)29(36-27)35-24-15-9-21(10-16-24)17-34-18-28(33)39/h6-16,19,34H,17-18H2,1-5H3,(H2,33,39)(H,35,36)(H,37,40)
InChIKeyQUIPRQZUUUIKPU-UHFFFAOYSA-N
MW552.68 g/mol
LogP4.62
Rot. Bonds9

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

N-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (PubChem CID 58728910) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
PubChem CID58728910
Molecular FormulaC32H36N6O3
Molecular Weight552.68 g/mol
Exact Mass552.28
IUPAC NameN-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(CNCC(N)=O)cc2)n1
InChIInChI=1S/C32H36N6O3/c1-20-25(7-6-8-26(20)37-30(40)22-11-13-23(14-12-22)32(2,3)4)27-19-38(5)31(41)29(36-27)35-24-15-9-21(10-16-24)17-34-18-28(33)39/h6-16,19,34H,17-18H2,1-5H3,(H2,33,39)(H,35,36)(H,37,40)
InChIKeyQUIPRQZUUUIKPU-UHFFFAOYSA-N
XLogP4.62
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2-hydroxyethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729053
N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 66895931
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-(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
5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one
CID 143293305
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-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895643
5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide
CID 68605277
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-(4-aminopiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58729094

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (CID 58728910) is N-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(CNCC(N)=O)cc2)n1.
What is the InChIKey of N-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The InChIKey is QUIPRQZUUUIKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-20-25(7-6-8-26(20)37-30(40)22-11-13-23(14-12-22)32(2,3)4)27-19-38(5)31(41)29(36-27)35-24-15-9-21(10-16-24)17-34-18-28(33)39/h6-16,19,34H,17-18H2,1-5H3,(H2,33,39)(H,35,36)(H,37,40).
What are the key properties of N-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
N-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide has a molecular weight of 552.68 g/mol, XLogP of 4.62, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 58728910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).