1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one

C31H42ClN5O2S — CID 42662749

About 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one

1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one (PubChem CID 42662749) has the molecular formula C31H42ClN5O2S and a molecular weight of 584.23 g/mol. Its IUPAC name is 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
• PubChem CID: 42662749
• Molecular Formula: C31H42ClN5O2S
• Molecular Weight: 584.23 g/mol
• Exact Mass: 583.27
• IUPAC Name: 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
• SMILES: CC1CN(c2cc(Cl)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)n2)CCN1C(=O)CCC1CCCC1
• InChI: InChI=1S/C31H42ClN5O2S/c1-23-21-36(17-18-37(23)29(38)12-11-24-7-5-6-8-24)28-20-27(32)33-31(34-28)40-22-30(39)35-15-13-26(14-16-35)19-25-9-3-2-4-10-25/h2-4,9-10,20,23-24,26H,5-8,11-19,21-22H2,1H3
• InChIKey: XNLLUOLPTKPWLO-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 69.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.23
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one?

The IUPAC name of 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one (CID 42662749) is 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one.

What is the SMILES notation for 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one?

The canonical SMILES for 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one is CC1CN(c2cc(Cl)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)n2)CCN1C(=O)CCC1CCCC1.

What is the InChIKey of 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one?

The InChIKey is XNLLUOLPTKPWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN5O2S/c1-23-21-36(17-18-37(23)29(38)12-11-24-7-5-6-8-24)28-20-27(32)33-31(34-28)40-22-30(39)35-15-13-26(14-16-35)19-25-9-3-2-4-10-25/h2-4,9-10,20,23-24,26H,5-8,11-19,21-22H2,1H3.

What are the key properties of 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one?

1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one has a molecular weight of 584.23 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 42662749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).