3-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide

C33H36N6O2S — CID 46146684

About 3-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide

3-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 46146684) has the molecular formula C33H36N6O2S and a molecular weight of 580.76 g/mol. Its IUPAC name is 3-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 46146684
• Molecular Formula: C33H36N6O2S
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.26
• IUPAC Name: 3-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
• SMILES: COCc1cc(N2CCN(C/C=C/c3ccccc3)CC2)nc(SCc2cccc(C(=O)NCc3ccccn3)c2)n1
• InChI: InChI=1S/C33H36N6O2S/c1-41-24-30-22-31(39-19-17-38(18-20-39)16-8-12-26-9-3-2-4-10-26)37-33(36-30)42-25-27-11-7-13-28(21-27)32(40)35-23-29-14-5-6-15-34-29/h2-15,21-22H,16-20,23-25H2,1H3,(H,35,40)/b12-8+
• InChIKey: WPXAJLYTEKAKJQ-XYOKQWHBSA-N
• XLogP: 5.08
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 3-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide (CID 46146684) is 3-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 3-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 3-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide is COCc1cc(N2CCN(C/C=C/c3ccccc3)CC2)nc(SCc2cccc(C(=O)NCc3ccccn3)c2)n1.

What is the InChIKey of 3-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is WPXAJLYTEKAKJQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C33H36N6O2S/c1-41-24-30-22-31(39-19-17-38(18-20-39)16-8-12-26-9-3-2-4-10-26)37-33(36-30)42-25-27-11-7-13-28(21-27)32(40)35-23-29-14-5-6-15-34-29/h2-15,21-22H,16-20,23-25H2,1H3,(H,35,40)/b12-8+.

What are the key properties of 3-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?

3-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 580.76 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 46146684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).