3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide

C31H34N6OS — CID 42824600

About 3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide

3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42824600) has the molecular formula C31H34N6OS and a molecular weight of 538.72 g/mol. Its IUPAC name is 3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 42824600
• Molecular Formula: C31H34N6OS
• Molecular Weight: 538.72 g/mol
• Exact Mass: 538.25
• IUPAC Name: 3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCc1cc(N2CCN(Cc3ccccc3)CC2)nc(SCc2cccc(C(=O)NCc3cccnc3)c2)n1
• InChI: InChI=1S/C31H34N6OS/c1-2-28-19-29(37-16-14-36(15-17-37)22-24-8-4-3-5-9-24)35-31(34-28)39-23-25-10-6-12-27(18-25)30(38)33-21-26-11-7-13-32-20-26/h3-13,18-20H,2,14-17,21-23H2,1H3,(H,33,38)
• InChIKey: YTEZYZAEWFFGKD-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.72
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide (CID 42824600) is 3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide is CCc1cc(N2CCN(Cc3ccccc3)CC2)nc(SCc2cccc(C(=O)NCc3cccnc3)c2)n1.

What is the InChIKey of 3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is YTEZYZAEWFFGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6OS/c1-2-28-19-29(37-16-14-36(15-17-37)22-24-8-4-3-5-9-24)35-31(34-28)39-23-25-10-6-12-27(18-25)30(38)33-21-26-11-7-13-32-20-26/h3-13,18-20H,2,14-17,21-23H2,1H3,(H,33,38).

What are the key properties of 3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide?

3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 538.72 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42824600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).