3-bromo-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide

C27H27BrN8O — CID 23073567

About 3-bromo-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide

3-bromo-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide (PubChem CID 23073567) has the molecular formula C27H27BrN8O and a molecular weight of 559.47 g/mol. Its IUPAC name is 3-bromo-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
• PubChem CID: 23073567
• Molecular Formula: C27H27BrN8O
• Molecular Weight: 559.47 g/mol
• Exact Mass: 558.15
• IUPAC Name: 3-bromo-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)c(Br)c2)cc1Nc1nccc(-c2cncnc2)n1
• InChI: InChI=1S/C27H27BrN8O/c1-18-2-5-22(13-25(18)35-27-32-7-6-24(34-27)21-14-30-17-31-15-21)33-26(37)19-3-4-20(23(28)12-19)16-36-10-8-29-9-11-36/h2-7,12-15,17,29H,8-11,16H2,1H3,(H,33,37)(H,32,34,35)
• InChIKey: YJSQZYDCXMCFKM-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 107.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.47
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide?

The IUPAC name of 3-bromo-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide (CID 23073567) is 3-bromo-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide.

What is the SMILES notation for 3-bromo-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide?

The canonical SMILES for 3-bromo-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)c(Br)c2)cc1Nc1nccc(-c2cncnc2)n1.

What is the InChIKey of 3-bromo-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide?

The InChIKey is YJSQZYDCXMCFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN8O/c1-18-2-5-22(13-25(18)35-27-32-7-6-24(34-27)21-14-30-17-31-15-21)33-26(37)19-3-4-20(23(28)12-19)16-36-10-8-29-9-11-36/h2-7,12-15,17,29H,8-11,16H2,1H3,(H,33,37)(H,32,34,35).

What are the key properties of 3-bromo-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide?

3-bromo-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide has a molecular weight of 559.47 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide is sourced from PubChem (CID 23073567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).