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

C30H31FN6O2S — CID 46146078

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

4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 46146078) has the molecular formula C30H31FN6O2S and a molecular weight of 558.68 g/mol. Its IUPAC name is 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 46146078
• Molecular Formula: C30H31FN6O2S
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.22
• IUPAC Name: 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)NCc3cccnc3)cc2)n1
• InChI: InChI=1S/C30H31FN6O2S/c1-39-20-25-17-28(37-15-13-36(14-16-37)27-7-3-2-6-26(27)31)35-30(34-25)40-21-22-8-10-24(11-9-22)29(38)33-19-23-5-4-12-32-18-23/h2-12,17-18H,13-16,19-21H2,1H3,(H,33,38)
• InChIKey: VLCHTEPLTKHQTK-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide (CID 46146078) is 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide is COCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)NCc3cccnc3)cc2)n1.

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

The InChIKey is VLCHTEPLTKHQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O2S/c1-39-20-25-17-28(37-15-13-36(14-16-37)27-7-3-2-6-26(27)31)35-30(34-25)40-21-22-8-10-24(11-9-22)29(38)33-19-23-5-4-12-32-18-23/h2-12,17-18H,13-16,19-21H2,1H3,(H,33,38).

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

4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 558.68 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 46146078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).