5-amino-2-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-N-cyclopropylbenzamide

C34H38N6O2 — CID 89291496

IUPAC5-amino-2-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-N-cyclopropylbenzamide
SMILESC=C(Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(N)cc3C(=O)NC3CC3)n2)c1C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H38N6O2/c1-20-26(8-7-9-28(20)36-21(2)22-10-12-23(13-11-22)34(3,4)5)30-19-40(6)33(42)31(39-30)38-29-17-14-24(35)18-27(29)32(41)37-25-15-16-25/h7-14,17-19,25,36H,2,15-16,35H2,1,3-6H3,(H,37,41)(H,38,39)
InChIKeyACTCWJXXQDEVCT-UHFFFAOYSA-N
MW562.72 g/mol
LogP6.35
Rot. Bonds8

About 5-amino-2-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-N-cyclopropylbenzamide

5-amino-2-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-N-cyclopropylbenzamide (PubChem CID 89291496) has the molecular formula C34H38N6O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 5-amino-2-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name5-amino-2-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-N-cyclopropylbenzamide
PubChem CID89291496
Molecular FormulaC34H38N6O2
Molecular Weight562.72 g/mol
Exact Mass562.31
IUPAC Name5-amino-2-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-N-cyclopropylbenzamide
SMILESC=C(Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(N)cc3C(=O)NC3CC3)n2)c1C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H38N6O2/c1-20-26(8-7-9-28(20)36-21(2)22-10-12-23(13-11-22)34(3,4)5)30-19-40(6)33(42)31(39-30)38-29-17-14-24(35)18-27(29)32(41)37-25-15-16-25/h7-14,17-19,25,36H,2,15-16,35H2,1,3-6H3,(H,37,41)(H,38,39)
InChIKeyACTCWJXXQDEVCT-UHFFFAOYSA-N
XLogP6.35
TPSA114.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide
CID 143293267
N-[3-[6-[3-amino-4-[(cyclopropylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58729133
5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one
CID 143293305
N-[3-[6-[4-(4-aminopiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58729094
N-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58728914
N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 66895364
5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide
CID 68605277
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-[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-[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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-N-cyclopropylbenzamide?
The IUPAC name of 5-amino-2-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-N-cyclopropylbenzamide (CID 89291496) is 5-amino-2-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-N-cyclopropylbenzamide.
What is the SMILES notation for 5-amino-2-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-N-cyclopropylbenzamide?
The canonical SMILES for 5-amino-2-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-N-cyclopropylbenzamide is C=C(Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(N)cc3C(=O)NC3CC3)n2)c1C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-amino-2-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-N-cyclopropylbenzamide?
The InChIKey is ACTCWJXXQDEVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O2/c1-20-26(8-7-9-28(20)36-21(2)22-10-12-23(13-11-22)34(3,4)5)30-19-40(6)33(42)31(39-30)38-29-17-14-24(35)18-27(29)32(41)37-25-15-16-25/h7-14,17-19,25,36H,2,15-16,35H2,1,3-6H3,(H,37,41)(H,38,39).
What are the key properties of 5-amino-2-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-N-cyclopropylbenzamide?
5-amino-2-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-N-cyclopropylbenzamide has a molecular weight of 562.72 g/mol, XLogP of 6.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-N-cyclopropylbenzamide is sourced from PubChem (CID 89291496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).