3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide

C32H34N6O4S — CID 42830887

About 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide

3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 42830887) has the molecular formula C32H34N6O4S and a molecular weight of 598.73 g/mol. Its IUPAC name is 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 42830887
• Molecular Formula: C32H34N6O4S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.24
• IUPAC Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
• SMILES: COCc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(SCc2cccc(C(=O)NCc3ccccn3)c2)n1
• InChI: InChI=1S/C32H34N6O4S/c1-40-20-27-17-30(38-13-11-37(12-14-38)19-23-8-9-28-29(16-23)42-22-41-28)36-32(35-27)43-21-24-5-4-6-25(15-24)31(39)34-18-26-7-2-3-10-33-26/h2-10,15-17H,11-14,18-22H2,1H3,(H,34,39)
• InChIKey: HWFRYRIVVJVGLA-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 101.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide (CID 42830887) is 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide is COCc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(SCc2cccc(C(=O)NCc3ccccn3)c2)n1.

What is the InChIKey of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is HWFRYRIVVJVGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O4S/c1-40-20-27-17-30(38-13-11-37(12-14-38)19-23-8-9-28-29(16-23)42-22-41-28)36-32(35-27)43-21-24-5-4-6-25(15-24)31(39)34-18-26-7-2-3-10-33-26/h2-10,15-17H,11-14,18-22H2,1H3,(H,34,39).

What are the key properties of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?

3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 598.73 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 42830887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).