4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

C30H32FN5O2 — CID 66895643

IUPAC4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCNCc1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3F)cn(C)c2=O)cc1
InChIInChI=1S/C30H32FN5O2/c1-30(2,3)21-13-11-20(12-14-21)28(37)35-24-8-6-7-23(26(24)31)25-18-36(5)29(38)27(34-25)33-22-15-9-19(10-16-22)17-32-4/h6-16,18,32H,17H2,1-5H3,(H,33,34)(H,35,37)
InChIKeyLIIZBLSDQXRAPU-UHFFFAOYSA-N
MW513.62 g/mol
LogP5.60
Rot. Bonds7

About 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 66895643) has the molecular formula C30H32FN5O2 and a molecular weight of 513.62 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
PubChem CID66895643
Molecular FormulaC30H32FN5O2
Molecular Weight513.62 g/mol
Exact Mass513.25
IUPAC Name4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCNCc1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3F)cn(C)c2=O)cc1
InChIInChI=1S/C30H32FN5O2/c1-30(2,3)21-13-11-20(12-14-21)28(37)35-24-8-6-7-23(26(24)31)25-18-36(5)29(38)27(34-25)33-22-15-9-19(10-16-22)17-32-4/h6-16,18,32H,17H2,1-5H3,(H,33,34)(H,35,37)
InChIKeyLIIZBLSDQXRAPU-UHFFFAOYSA-N
XLogP5.60
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729126
4-tert-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895282
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
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
5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide
CID 68605277

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (CID 66895643) is 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is CNCc1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3F)cn(C)c2=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The InChIKey is LIIZBLSDQXRAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O2/c1-30(2,3)21-13-11-20(12-14-21)28(37)35-24-8-6-7-23(26(24)31)25-18-36(5)29(38)27(34-25)33-22-15-9-19(10-16-22)17-32-4/h6-16,18,32H,17H2,1-5H3,(H,33,34)(H,35,37).
What are the key properties of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 513.62 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 66895643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).