4-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C33H32N6O4 — CID 155688949

About 4-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 155688949) has the molecular formula C33H32N6O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is 4-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 155688949
• Molecular Formula: C33H32N6O4
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.25
• IUPAC Name: 4-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(C3CCCN(Cc4oc(=O)oc4C)C3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C33H32N6O4/c1-21-7-12-27(17-29(21)38-32-35-15-13-28(37-32)25-5-3-14-34-18-25)36-31(40)24-10-8-23(9-11-24)26-6-4-16-39(19-26)20-30-22(2)42-33(41)43-30/h3,5,7-15,17-18,26H,4,6,16,19-20H2,1-2H3,(H,36,40)(H,35,37,38)
• InChIKey: ARGMPIYHEJSSJQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 126.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 4-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 155688949) is 4-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(C3CCCN(Cc4oc(=O)oc4C)C3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of 4-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is ARGMPIYHEJSSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O4/c1-21-7-12-27(17-29(21)38-32-35-15-13-28(37-32)25-5-3-14-34-18-25)36-31(40)24-10-8-23(9-11-24)26-6-4-16-39(19-26)20-30-22(2)42-33(41)43-30/h3,5,7-15,17-18,26H,4,6,16,19-20H2,1-2H3,(H,36,40)(H,35,37,38).

What are the key properties of 4-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

4-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 576.66 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 155688949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).