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

C34H39N5O4 — CID 11851774

IUPAC4-tert-butyl-N-[3-[6-[4-[2-(hydroxymethyl)morpholin-4-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCOC(CO)C3)cc2)n1
InChIInChI=1S/C34H39N5O4/c1-22-28(7-6-8-29(22)37-32(41)23-9-11-24(12-10-23)34(2,3)4)30-20-38(5)33(42)31(36-30)35-25-13-15-26(16-14-25)39-17-18-43-27(19-39)21-40/h6-16,20,27,40H,17-19,21H2,1-5H3,(H,35,36)(H,37,41)
InChIKeyFYJSXDRZJGJOPS-UHFFFAOYSA-N
MW581.72 g/mol
LogP5.25
Rot. Bonds7

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

4-tert-butyl-N-[3-[6-[4-[2-(hydroxymethyl)morpholin-4-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 11851774) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[4-[2-(hydroxymethyl)morpholin-4-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[6-[4-[2-(hydroxymethyl)morpholin-4-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID11851774
Molecular FormulaC34H39N5O4
Molecular Weight581.72 g/mol
Exact Mass581.30
IUPAC Name4-tert-butyl-N-[3-[6-[4-[2-(hydroxymethyl)morpholin-4-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCOC(CO)C3)cc2)n1
InChIInChI=1S/C34H39N5O4/c1-22-28(7-6-8-29(22)37-32(41)23-9-11-24(12-10-23)34(2,3)4)30-20-38(5)33(42)31(36-30)35-25-13-15-26(16-14-25)39-17-18-43-27(19-39)21-40/h6-16,20,27,40H,17-19,21H2,1-5H3,(H,35,36)(H,37,41)
InChIKeyFYJSXDRZJGJOPS-UHFFFAOYSA-N
XLogP5.25
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[6-[4-[2-(hydroxymethyl)morpholin-4-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[6-[4-[2-(hydroxymethyl)morpholin-4-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 11851774) is 4-tert-butyl-N-[3-[6-[4-[2-(hydroxymethyl)morpholin-4-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[6-[4-[2-(hydroxymethyl)morpholin-4-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[6-[4-[2-(hydroxymethyl)morpholin-4-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCOC(CO)C3)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[3-[6-[4-[2-(hydroxymethyl)morpholin-4-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is FYJSXDRZJGJOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-22-28(7-6-8-29(22)37-32(41)23-9-11-24(12-10-23)34(2,3)4)30-20-38(5)33(42)31(36-30)35-25-13-15-26(16-14-25)39-17-18-43-27(19-39)21-40/h6-16,20,27,40H,17-19,21H2,1-5H3,(H,35,36)(H,37,41).
What are the key properties of 4-tert-butyl-N-[3-[6-[4-[2-(hydroxymethyl)morpholin-4-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-[6-[4-[2-(hydroxymethyl)morpholin-4-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 581.72 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 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-(hydroxymethyl)morpholin-4-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 11851774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).