2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone

C32H37ClN6O3S — CID 4292008

About 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone

2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone (PubChem CID 4292008) has the molecular formula C32H37ClN6O3S and a molecular weight of 621.21 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
• PubChem CID: 4292008
• Molecular Formula: C32H37ClN6O3S
• Molecular Weight: 621.21 g/mol
• Exact Mass: 620.23
• IUPAC Name: 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
• SMILES: COc1cccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N4CCN(CC=Cc5ccccc5)CC4)n3)CC2C)c1
• InChI: InChI=1S/C32H37ClN6O3S/c1-24-22-38(18-19-39(24)31(41)26-11-6-12-27(20-26)42-2)29-21-28(33)34-32(35-29)43-23-30(40)37-16-14-36(15-17-37)13-7-10-25-8-4-3-5-9-25/h3-12,20-21,24H,13-19,22-23H2,1-2H3
• InChIKey: BENJKYBROKQIJM-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 82.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.21
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone (CID 4292008) is 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone is COc1cccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N4CCN(CC=Cc5ccccc5)CC4)n3)CC2C)c1.

What is the InChIKey of 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone?

The InChIKey is BENJKYBROKQIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN6O3S/c1-24-22-38(18-19-39(24)31(41)26-11-6-12-27(20-26)42-2)29-21-28(33)34-32(35-29)43-23-30(40)37-16-14-36(15-17-37)13-7-10-25-8-4-3-5-9-25/h3-12,20-21,24H,13-19,22-23H2,1-2H3.

What are the key properties of 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone?

2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone has a molecular weight of 621.21 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4292008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).