3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide

C28H23BrN6O — CID 175243985

About 3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide

3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide (PubChem CID 175243985) has the molecular formula C28H23BrN6O and a molecular weight of 539.44 g/mol. Its IUPAC name is 3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide
• PubChem CID: 175243985
• Molecular Formula: C28H23BrN6O
• Molecular Weight: 539.44 g/mol
• Exact Mass: 538.11
• IUPAC Name: 3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(Cn3cccc3)c(Br)c2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C28H23BrN6O/c1-19-6-9-23(16-26(19)34-28-31-12-10-25(33-28)21-5-4-11-30-17-21)32-27(36)20-7-8-22(24(29)15-20)18-35-13-2-3-14-35/h2-17H,18H2,1H3,(H,32,36)(H,31,33,34)
• InChIKey: DAESHVWEPXNCQQ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.44
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide?

The IUPAC name of 3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide (CID 175243985) is 3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide.

What is the SMILES notation for 3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide?

The canonical SMILES for 3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide is Cc1ccc(NC(=O)c2ccc(Cn3cccc3)c(Br)c2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of 3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide?

The InChIKey is DAESHVWEPXNCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN6O/c1-19-6-9-23(16-26(19)34-28-31-12-10-25(33-28)21-5-4-11-30-17-21)32-27(36)20-7-8-22(24(29)15-20)18-35-13-2-3-14-35/h2-17H,18H2,1H3,(H,32,36)(H,31,33,34).

What are the key properties of 3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide?

3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide has a molecular weight of 539.44 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide is sourced from PubChem (CID 175243985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).