5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one

C38H48N6O2 — CID 59374901

IUPAC5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one
SMILESC=C(Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(OCCN4CCN(CC)CC4)cc3)n2)c1C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C38H48N6O2/c1-8-43-20-22-44(23-21-43)24-25-46-32-18-16-31(17-19-32)40-36-37(45)42(7)26-35(41-36)33-10-9-11-34(27(33)2)39-28(3)29-12-14-30(15-13-29)38(4,5)6/h9-19,26,39H,3,8,20-25H2,1-2,4-7H3,(H,40,41)
InChIKeyZDMVCLDUVINAOX-UHFFFAOYSA-N
MW620.84 g/mol
LogP6.90
Rot. Bonds11

About 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one

5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one (PubChem CID 59374901) has the molecular formula C38H48N6O2 and a molecular weight of 620.84 g/mol. Its IUPAC name is 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one
PubChem CID59374901
Molecular FormulaC38H48N6O2
Molecular Weight620.84 g/mol
Exact Mass620.38
IUPAC Name5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one
SMILESC=C(Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(OCCN4CCN(CC)CC4)cc3)n2)c1C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C38H48N6O2/c1-8-43-20-22-44(23-21-43)24-25-46-32-18-16-31(17-19-32)40-36-37(45)42(7)26-35(41-36)33-10-9-11-34(27(33)2)39-28(3)29-12-14-30(15-13-29)38(4,5)6/h9-19,26,39H,3,8,20-25H2,1-2,4-7H3,(H,40,41)
InChIKeyZDMVCLDUVINAOX-UHFFFAOYSA-N
XLogP6.90
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-{3-[4-(4-isopropyl-phenyl)-2-oxo-6-propargyloxy-2H-quinazolin-1-ylmethyl]-phenyl}-2-[4-(2-methoxy-ethyl)-piperazin-1-yl]-acetamide
CID 10210971
Benzamidine, N-(p-(2-(diisopropylamino)ethoxy)phenyl)-N'-2,3-xylyl-
CID 207899
1-(4-ethoxyphenyl)-3-(phenethylamino)pyrazin-2(1H)-one
CID 16824616
1-(4-Ethoxyphenyl)-3-[(2-phenylpropyl)amino]-1,2-dihydropyrazin-2-one
CID 18592020
4-tert-butyl-N-[3-[6-[4-(1-ethylpiperidin-4-yl)oxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 11852574
4-tert-butyl-N-[3-[6-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58728892
4-tert-butyl-3-methoxy-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 58728907
4-tert-butyl-N-[3-[6-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58728958
4-tert-butyl-N-[3-[6-[4-[(1-ethylpiperidin-4-yl)methoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58728959
4-tert-butyl-N-[3-[6-[3-methoxy-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58728975
N-[3-[6-(3-amino-4-methoxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58728990
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholin-2-ylmethoxy)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 58729040

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one?
The IUPAC name of 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one (CID 59374901) is 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one.
What is the SMILES notation for 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one?
The canonical SMILES for 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one is C=C(Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(OCCN4CCN(CC)CC4)cc3)n2)c1C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one?
The InChIKey is ZDMVCLDUVINAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O2/c1-8-43-20-22-44(23-21-43)24-25-46-32-18-16-31(17-19-32)40-36-37(45)42(7)26-35(41-36)33-10-9-11-34(27(33)2)39-28(3)29-12-14-30(15-13-29)38(4,5)6/h9-19,26,39H,3,8,20-25H2,1-2,4-7H3,(H,40,41).
What are the key properties of 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one?
5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one has a molecular weight of 620.84 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one is sourced from PubChem (CID 59374901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).