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

C37H45N5O3 — CID 58728959

IUPAC4-tert-butyl-N-[3-[6-[4-[(1-ethylpiperidin-4-yl)methoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCCN1CCC(COc2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C37H45N5O3/c1-7-42-21-19-26(20-22-42)24-45-30-17-15-29(16-18-30)38-34-36(44)41(6)23-33(39-34)31-9-8-10-32(25(31)2)40-35(43)27-11-13-28(14-12-27)37(3,4)5/h8-18,23,26H,7,19-22,24H2,1-6H3,(H,38,39)(H,40,43)
InChIKeyIQEZFMXDTFPNEC-UHFFFAOYSA-N
MW607.80 g/mol
LogP7.16
Rot. Bonds9

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

4-tert-butyl-N-[3-[6-[4-[(1-ethylpiperidin-4-yl)methoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 58728959) has the molecular formula C37H45N5O3 and a molecular weight of 607.80 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[4-[(1-ethylpiperidin-4-yl)methoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[6-[4-[(1-ethylpiperidin-4-yl)methoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID58728959
Molecular FormulaC37H45N5O3
Molecular Weight607.80 g/mol
Exact Mass607.35
IUPAC Name4-tert-butyl-N-[3-[6-[4-[(1-ethylpiperidin-4-yl)methoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCCN1CCC(COc2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C37H45N5O3/c1-7-42-21-19-26(20-22-42)24-45-30-17-15-29(16-18-30)38-34-36(44)41(6)23-33(39-34)31-9-8-10-32(25(31)2)40-35(43)27-11-13-28(14-12-27)37(3,4)5/h8-18,23,26H,7,19-22,24H2,1-6H3,(H,38,39)(H,40,43)
InChIKeyIQEZFMXDTFPNEC-UHFFFAOYSA-N
XLogP7.16
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[6-[4-[(1-ethylpiperidin-4-yl)methoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[6-[4-[(1-ethylpiperidin-4-yl)methoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 58728959) is 4-tert-butyl-N-[3-[6-[4-[(1-ethylpiperidin-4-yl)methoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[6-[4-[(1-ethylpiperidin-4-yl)methoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[6-[4-[(1-ethylpiperidin-4-yl)methoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is CCN1CCC(COc2ccc(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-[(1-ethylpiperidin-4-yl)methoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is IQEZFMXDTFPNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O3/c1-7-42-21-19-26(20-22-42)24-45-30-17-15-29(16-18-30)38-34-36(44)41(6)23-33(39-34)31-9-8-10-32(25(31)2)40-35(43)27-11-13-28(14-12-27)37(3,4)5/h8-18,23,26H,7,19-22,24H2,1-6H3,(H,38,39)(H,40,43).
What are the key properties of 4-tert-butyl-N-[3-[6-[4-[(1-ethylpiperidin-4-yl)methoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-[6-[4-[(1-ethylpiperidin-4-yl)methoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 607.80 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[6-[4-[(1-ethylpiperidin-4-yl)methoxy]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 58728959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).