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

C34H33N5O3 — CID 11851772

IUPAC4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-oxo-1-pyridinyl)anilino]pyrazin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(-n3ccc(=O)cc3)cc2)n1
InChIInChI=1S/C34H33N5O3/c1-22-28(7-6-8-29(22)37-32(41)23-9-11-24(12-10-23)34(2,3)4)30-21-38(5)33(42)31(36-30)35-25-13-15-26(16-14-25)39-19-17-27(40)18-20-39/h6-21H,1-5H3,(H,35,36)(H,37,41)
InChIKeyPDPBFIGPXGFZJT-UHFFFAOYSA-N
MW559.67 g/mol
LogP6.20
Rot. Bonds6

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

4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-oxo-1-pyridinyl)anilino]pyrazin-2-yl]phenyl]benzamide (PubChem CID 11851772) has the molecular formula C34H33N5O3 and a molecular weight of 559.67 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-oxo-1-pyridinyl)anilino]pyrazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-oxo-1-pyridinyl)anilino]pyrazin-2-yl]phenyl]benzamide
PubChem CID11851772
Molecular FormulaC34H33N5O3
Molecular Weight559.67 g/mol
Exact Mass559.26
IUPAC Name4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-oxo-1-pyridinyl)anilino]pyrazin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(-n3ccc(=O)cc3)cc2)n1
InChIInChI=1S/C34H33N5O3/c1-22-28(7-6-8-29(22)37-32(41)23-9-11-24(12-10-23)34(2,3)4)30-21-38(5)33(42)31(36-30)35-25-13-15-26(16-14-25)39-19-17-27(40)18-20-39/h6-21H,1-5H3,(H,35,36)(H,37,41)
InChIKeyPDPBFIGPXGFZJT-UHFFFAOYSA-N
XLogP6.20
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 56.20
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-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-oxo-1-pyridinyl)anilino]pyrazin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-oxo-1-pyridinyl)anilino]pyrazin-2-yl]phenyl]benzamide (CID 11851772) is 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-oxo-1-pyridinyl)anilino]pyrazin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-oxo-1-pyridinyl)anilino]pyrazin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-oxo-1-pyridinyl)anilino]pyrazin-2-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(-n3ccc(=O)cc3)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-oxo-1-pyridinyl)anilino]pyrazin-2-yl]phenyl]benzamide?
The InChIKey is PDPBFIGPXGFZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O3/c1-22-28(7-6-8-29(22)37-32(41)23-9-11-24(12-10-23)34(2,3)4)30-21-38(5)33(42)31(36-30)35-25-13-15-26(16-14-25)39-19-17-27(40)18-20-39/h6-21H,1-5H3,(H,35,36)(H,37,41).
What are the key properties of 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-oxo-1-pyridinyl)anilino]pyrazin-2-yl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-oxo-1-pyridinyl)anilino]pyrazin-2-yl]phenyl]benzamide has a molecular weight of 559.67 g/mol, XLogP of 6.20, 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-5-oxo-6-[4-(4-oxo-1-pyridinyl)anilino]pyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 11851772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).