4-tert-butyl-N-[3-[6-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C37H46N6O3 — CID 58728958

IUPAC4-tert-butyl-N-[3-[6-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCCN1CCN(CCOc2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C37H46N6O3/c1-7-42-19-21-43(22-20-42)23-24-46-30-17-15-29(16-18-30)38-34-36(45)41(6)25-33(39-34)31-9-8-10-32(26(31)2)40-35(44)27-11-13-28(14-12-27)37(3,4)5/h8-18,25H,7,19-24H2,1-6H3,(H,38,39)(H,40,44)
InChIKeyJJDNLNCMBROJGX-UHFFFAOYSA-N
MW622.81 g/mol
LogP6.07
Rot. Bonds10

About 4-tert-butyl-N-[3-[6-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[6-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 58728958) has the molecular formula C37H46N6O3 and a molecular weight of 622.81 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[6-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID58728958
Molecular FormulaC37H46N6O3
Molecular Weight622.81 g/mol
Exact Mass622.36
IUPAC Name4-tert-butyl-N-[3-[6-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCCN1CCN(CCOc2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C37H46N6O3/c1-7-42-19-21-43(22-20-42)23-24-46-30-17-15-29(16-18-30)38-34-36(45)41(6)25-33(39-34)31-9-8-10-32(26(31)2)40-35(44)27-11-13-28(14-12-27)37(3,4)5/h8-18,25H,7,19-24H2,1-6H3,(H,38,39)(H,40,44)
InChIKeyJJDNLNCMBROJGX-UHFFFAOYSA-N
XLogP6.07
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[6-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 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) is 4-tert-butyl-N-[3-[6-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[6-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[6-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is CCN1CCN(CCOc2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cn(C)c3=O)cc2)CC1.
What is the InChIKey of 4-tert-butyl-N-[3-[6-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is JJDNLNCMBROJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O3/c1-7-42-19-21-43(22-20-42)23-24-46-30-17-15-29(16-18-30)38-34-36(45)41(6)25-33(39-34)31-9-8-10-32(26(31)2)40-35(44)27-11-13-28(14-12-27)37(3,4)5/h8-18,25H,7,19-24H2,1-6H3,(H,38,39)(H,40,44).
What are the key properties of 4-tert-butyl-N-[3-[6-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-[6-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 622.81 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[6-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 58728958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).