5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one

C32H37N5O — CID 143293305

IUPAC5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one
SMILESC=C(Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(CNC)cc3)n2)c1C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H37N5O/c1-21-27(9-8-10-28(21)34-22(2)24-13-15-25(16-14-24)32(3,4)5)29-20-37(7)31(38)30(36-29)35-26-17-11-23(12-18-26)19-33-6/h8-18,20,33-34H,2,19H2,1,3-7H3,(H,35,36)
InChIKeyRHZWQWQADRHHOK-UHFFFAOYSA-N
MW507.68 g/mol
LogP6.60
Rot. Bonds8

About 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one

5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one (PubChem CID 143293305) has the molecular formula C32H37N5O and a molecular weight of 507.68 g/mol. Its IUPAC name is 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one.

Molecular Properties

Compound Name5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one
PubChem CID143293305
Molecular FormulaC32H37N5O
Molecular Weight507.68 g/mol
Exact Mass507.30
IUPAC Name5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one
SMILESC=C(Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(CNC)cc3)n2)c1C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H37N5O/c1-21-27(9-8-10-28(21)34-22(2)24-13-15-25(16-14-24)32(3,4)5)29-20-37(7)31(38)30(36-29)35-26-17-11-23(12-18-26)19-33-6/h8-18,20,33-34H,2,19H2,1,3-7H3,(H,35,36)
InChIKeyRHZWQWQADRHHOK-UHFFFAOYSA-N
XLogP6.60
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895643
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-tert-butyl-N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729053
4-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729126
2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide
CID 143293267
5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one
CID 59374901
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-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-[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-[3-[6-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 24857324

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one?
The IUPAC name of 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one (CID 143293305) is 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one.
What is the SMILES notation for 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one?
The canonical SMILES for 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one is C=C(Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(CNC)cc3)n2)c1C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one?
The InChIKey is RHZWQWQADRHHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O/c1-21-27(9-8-10-28(21)34-22(2)24-13-15-25(16-14-24)32(3,4)5)29-20-37(7)31(38)30(36-29)35-26-17-11-23(12-18-26)19-33-6/h8-18,20,33-34H,2,19H2,1,3-7H3,(H,35,36).
What are the key properties of 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one?
5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one has a molecular weight of 507.68 g/mol, XLogP of 6.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methyl-3-[4-(methylaminomethyl)anilino]pyrazin-2-one is sourced from PubChem (CID 143293305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).