[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate

C38H38N6O3 — CID 157474146

About [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate

[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate (PubChem CID 157474146) has the molecular formula C38H38N6O3 and a molecular weight of 626.76 g/mol. Its IUPAC name is [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

• Compound Name: [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
• PubChem CID: 157474146
• Molecular Formula: C38H38N6O3
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.30
• IUPAC Name: [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
• SMILES: Cc1ccc(NC(=O)c2ccc(COC(=O)c3ccc(CN4CCN(C)CC4)cc3)cc2)cc1Cc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C38H38N6O3/c1-27-5-14-34(22-33(27)23-36-40-17-15-35(42-36)32-4-3-16-39-24-32)41-37(45)30-10-8-29(9-11-30)26-47-38(46)31-12-6-28(7-13-31)25-44-20-18-43(2)19-21-44/h3-17,22,24H,18-21,23,25-26H2,1-2H3,(H,41,45)
• InChIKey: BVJRCKKIQDEYDI-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate?

The IUPAC name of [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate (CID 157474146) is [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate.

What is the SMILES notation for [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate?

The canonical SMILES for [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate is Cc1ccc(NC(=O)c2ccc(COC(=O)c3ccc(CN4CCN(C)CC4)cc3)cc2)cc1Cc1nccc(-c2cccnc2)n1.

What is the InChIKey of [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate?

The InChIKey is BVJRCKKIQDEYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O3/c1-27-5-14-34(22-33(27)23-36-40-17-15-35(42-36)32-4-3-16-39-24-32)41-37(45)30-10-8-29(9-11-30)26-47-38(46)31-12-6-28(7-13-31)25-44-20-18-43(2)19-21-44/h3-17,22,24H,18-21,23,25-26H2,1-2H3,(H,41,45).

What are the key properties of [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate?

[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate has a molecular weight of 626.76 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 157474146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).