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

C35H41N5O4 — CID 58728975

IUPAC4-tert-butyl-N-[3-[6-[3-methoxy-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCOc1cc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1CN1CCOCC1
InChIInChI=1S/C35H41N5O4/c1-23-28(8-7-9-29(23)38-33(41)24-10-13-26(14-11-24)35(2,3)4)30-22-39(5)34(42)32(37-30)36-27-15-12-25(31(20-27)43-6)21-40-16-18-44-19-17-40/h7-15,20,22H,16-19,21H2,1-6H3,(H,36,37)(H,38,41)
InChIKeyUHHXNTAGLUXQJU-UHFFFAOYSA-N
MW595.74 g/mol
LogP5.89
Rot. Bonds8

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

4-tert-butyl-N-[3-[6-[3-methoxy-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 58728975) has the molecular formula C35H41N5O4 and a molecular weight of 595.74 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[3-methoxy-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[6-[3-methoxy-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID58728975
Molecular FormulaC35H41N5O4
Molecular Weight595.74 g/mol
Exact Mass595.32
IUPAC Name4-tert-butyl-N-[3-[6-[3-methoxy-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCOc1cc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1CN1CCOCC1
InChIInChI=1S/C35H41N5O4/c1-23-28(8-7-9-29(23)38-33(41)24-10-13-26(14-11-24)35(2,3)4)30-22-39(5)34(42)32(37-30)36-27-15-12-25(31(20-27)43-6)21-40-16-18-44-19-17-40/h7-15,20,22H,16-19,21H2,1-6H3,(H,36,37)(H,38,41)
InChIKeyUHHXNTAGLUXQJU-UHFFFAOYSA-N
XLogP5.89
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 55.89
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-[3-methoxy-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[6-[3-methoxy-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 58728975) is 4-tert-butyl-N-[3-[6-[3-methoxy-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[6-[3-methoxy-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[6-[3-methoxy-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is COc1cc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1CN1CCOCC1.
What is the InChIKey of 4-tert-butyl-N-[3-[6-[3-methoxy-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is UHHXNTAGLUXQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4/c1-23-28(8-7-9-29(23)38-33(41)24-10-13-26(14-11-24)35(2,3)4)30-22-39(5)34(42)32(37-30)36-27-15-12-25(31(20-27)43-6)21-40-16-18-44-19-17-40/h7-15,20,22H,16-19,21H2,1-6H3,(H,36,37)(H,38,41).
What are the key properties of 4-tert-butyl-N-[3-[6-[3-methoxy-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-[6-[3-methoxy-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 595.74 g/mol, XLogP of 5.89, 8 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-[3-methoxy-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 58728975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).