2-bromo-5-methoxy-N-[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide

C25H22BrN5O3 — CID 58588143

About 2-bromo-5-methoxy-N-[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide

2-bromo-5-methoxy-N-[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide (PubChem CID 58588143) has the molecular formula C25H22BrN5O3 and a molecular weight of 520.39 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-5-methoxy-N-[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
• PubChem CID: 58588143
• Molecular Formula: C25H22BrN5O3
• Molecular Weight: 520.39 g/mol
• Exact Mass: 519.09
• IUPAC Name: 2-bromo-5-methoxy-N-[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
• SMILES: CNc1nccc(-c2cccnc2Oc2cc(NC(=O)c3cc(OC)ccc3Br)ccc2C)n1
• InChI: InChI=1S/C25H22BrN5O3/c1-15-6-7-16(30-23(32)19-14-17(33-3)8-9-20(19)26)13-22(15)34-24-18(5-4-11-28-24)21-10-12-29-25(27-2)31-21/h4-14H,1-3H3,(H,30,32)(H,27,29,31)
• InChIKey: POALRQJKGNCSQP-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 98.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.39
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?

The IUPAC name of 2-bromo-5-methoxy-N-[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide (CID 58588143) is 2-bromo-5-methoxy-N-[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide.

What is the SMILES notation for 2-bromo-5-methoxy-N-[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?

The canonical SMILES for 2-bromo-5-methoxy-N-[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide is CNc1nccc(-c2cccnc2Oc2cc(NC(=O)c3cc(OC)ccc3Br)ccc2C)n1.

What is the InChIKey of 2-bromo-5-methoxy-N-[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?

The InChIKey is POALRQJKGNCSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O3/c1-15-6-7-16(30-23(32)19-14-17(33-3)8-9-20(19)26)13-22(15)34-24-18(5-4-11-28-24)21-10-12-29-25(27-2)31-21/h4-14H,1-3H3,(H,30,32)(H,27,29,31).

What are the key properties of 2-bromo-5-methoxy-N-[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?

2-bromo-5-methoxy-N-[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide has a molecular weight of 520.39 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-methoxy-N-[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide is sourced from PubChem (CID 58588143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).