4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-piperidin-1-ylanilino)pyrazin-2-yl]phenyl]benzamide

C34H39N5O2 — CID 11852268

IUPAC4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-piperidin-1-ylanilino)pyrazin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C34H39N5O2/c1-23-28(10-9-11-29(23)37-32(40)24-12-14-25(15-13-24)34(2,3)4)30-22-38(5)33(41)31(36-30)35-26-16-18-27(19-17-26)39-20-7-6-8-21-39/h9-19,22H,6-8,20-21H2,1-5H3,(H,35,36)(H,37,40)
InChIKeyMEGOEGXCYKJABV-UHFFFAOYSA-N
MW549.72 g/mol
LogP7.04
Rot. Bonds6

About 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-piperidin-1-ylanilino)pyrazin-2-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-piperidin-1-ylanilino)pyrazin-2-yl]phenyl]benzamide (PubChem CID 11852268) has the molecular formula C34H39N5O2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-piperidin-1-ylanilino)pyrazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-piperidin-1-ylanilino)pyrazin-2-yl]phenyl]benzamide
PubChem CID11852268
Molecular FormulaC34H39N5O2
Molecular Weight549.72 g/mol
Exact Mass549.31
IUPAC Name4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-piperidin-1-ylanilino)pyrazin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C34H39N5O2/c1-23-28(10-9-11-29(23)37-32(40)24-12-14-25(15-13-24)34(2,3)4)30-22-38(5)33(41)31(36-30)35-26-16-18-27(19-17-26)39-20-7-6-8-21-39/h9-19,22H,6-8,20-21H2,1-5H3,(H,35,36)(H,37,40)
InChIKeyMEGOEGXCYKJABV-UHFFFAOYSA-N
XLogP7.04
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-5-oxo-6-(4-piperidin-1-ylanilino)pyrazin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-piperidin-1-ylanilino)pyrazin-2-yl]phenyl]benzamide (CID 11852268) is 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-piperidin-1-ylanilino)pyrazin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-piperidin-1-ylanilino)pyrazin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-piperidin-1-ylanilino)pyrazin-2-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCCCC3)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-piperidin-1-ylanilino)pyrazin-2-yl]phenyl]benzamide?
The InChIKey is MEGOEGXCYKJABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O2/c1-23-28(10-9-11-29(23)37-32(40)24-12-14-25(15-13-24)34(2,3)4)30-22-38(5)33(41)31(36-30)35-26-16-18-27(19-17-26)39-20-7-6-8-21-39/h9-19,22H,6-8,20-21H2,1-5H3,(H,35,36)(H,37,40).
What are the key properties of 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-piperidin-1-ylanilino)pyrazin-2-yl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-piperidin-1-ylanilino)pyrazin-2-yl]phenyl]benzamide has a molecular weight of 549.72 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-piperidin-1-ylanilino)pyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 11852268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).