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

C33H36N6O2S — CID 42829482

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

4-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42829482) has the molecular formula C33H36N6O2S and a molecular weight of 580.76 g/mol. Its IUPAC name is 4-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 42829482
• Molecular Formula: C33H36N6O2S
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.26
• IUPAC Name: 4-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COCc1cc(N2CCN(C/C=C/c3ccccc3)CC2)nc(SCc2ccc(C(=O)NCc3cccnc3)cc2)n1
• InChI: InChI=1S/C33H36N6O2S/c1-41-24-30-21-31(39-19-17-38(18-20-39)16-6-10-26-7-3-2-4-8-26)37-33(36-30)42-25-27-11-13-29(14-12-27)32(40)35-23-28-9-5-15-34-22-28/h2-15,21-22H,16-20,23-25H2,1H3,(H,35,40)/b10-6+
• InChIKey: BTWJWQBBQRARND-UXBLZVDNSA-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 4-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide (CID 42829482) is 4-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 4-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide is COCc1cc(N2CCN(C/C=C/c3ccccc3)CC2)nc(SCc2ccc(C(=O)NCc3cccnc3)cc2)n1.

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

The InChIKey is BTWJWQBBQRARND-UXBLZVDNSA-N. The full InChI is InChI=1S/C33H36N6O2S/c1-41-24-30-21-31(39-19-17-38(18-20-39)16-6-10-26-7-3-2-4-8-26)37-33(36-30)42-25-27-11-13-29(14-12-27)32(40)35-23-28-9-5-15-34-22-28/h2-15,21-22H,16-20,23-25H2,1H3,(H,35,40)/b10-6+.

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

4-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-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 4-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42829482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).