4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-morpholin-4-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide

C33H37N5O3 — CID 11852182

IUPAC4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-morpholin-4-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C33H37N5O3/c1-22-27(7-6-8-28(22)36-31(39)23-9-11-24(12-10-23)33(2,3)4)29-21-37(5)32(40)30(35-29)34-25-13-15-26(16-14-25)38-17-19-41-20-18-38/h6-16,21H,17-20H2,1-5H3,(H,34,35)(H,36,39)
InChIKeyGJJUSKOMIIPOSX-UHFFFAOYSA-N
MW551.69 g/mol
LogP5.89
Rot. Bonds6

About 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-morpholin-4-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-morpholin-4-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 11852182) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-morpholin-4-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-morpholin-4-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
PubChem CID11852182
Molecular FormulaC33H37N5O3
Molecular Weight551.69 g/mol
Exact Mass551.29
IUPAC Name4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-morpholin-4-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C33H37N5O3/c1-22-27(7-6-8-28(22)36-31(39)23-9-11-24(12-10-23)33(2,3)4)29-21-37(5)32(40)30(35-29)34-25-13-15-26(16-14-25)38-17-19-41-20-18-38/h6-16,21H,17-20H2,1-5H3,(H,34,35)(H,36,39)
InChIKeyGJJUSKOMIIPOSX-UHFFFAOYSA-N
XLogP5.89
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-methyl-3-[4-methyl-6-(4-morpholin-4-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-morpholin-4-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide (CID 11852182) is 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-morpholin-4-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-morpholin-4-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-morpholin-4-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-morpholin-4-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide?
The InChIKey is GJJUSKOMIIPOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-22-27(7-6-8-28(22)36-31(39)23-9-11-24(12-10-23)33(2,3)4)29-21-37(5)32(40)30(35-29)34-25-13-15-26(16-14-25)38-17-19-41-20-18-38/h6-16,21H,17-20H2,1-5H3,(H,34,35)(H,36,39).
What are the key properties of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-morpholin-4-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-morpholin-4-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 551.69 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-morpholin-4-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 11852182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).