1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one

C29H38ClFN6O2S — CID 4603662

About 1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one

1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one (PubChem CID 4603662) has the molecular formula C29H38ClFN6O2S and a molecular weight of 589.18 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
• PubChem CID: 4603662
• Molecular Formula: C29H38ClFN6O2S
• Molecular Weight: 589.18 g/mol
• Exact Mass: 588.24
• IUPAC Name: 1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
• SMILES: CC1CN(c2cc(Cl)nc(SCC(=O)N3CCN(c4ccccc4F)CC3)n2)CCN1C(=O)CCC1CCCC1
• InChI: InChI=1S/C29H38ClFN6O2S/c1-21-19-36(16-17-37(21)27(38)11-10-22-6-2-3-7-22)26-18-25(30)32-29(33-26)40-20-28(39)35-14-12-34(13-15-35)24-9-5-4-8-23(24)31/h4-5,8-9,18,21-22H,2-3,6-7,10-17,19-20H2,1H3
• InChIKey: YHCFEQBWDOVKIL-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 72.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.18
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one?

The IUPAC name of 1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one (CID 4603662) is 1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one.

What is the SMILES notation for 1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one?

The canonical SMILES for 1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one is CC1CN(c2cc(Cl)nc(SCC(=O)N3CCN(c4ccccc4F)CC3)n2)CCN1C(=O)CCC1CCCC1.

What is the InChIKey of 1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one?

The InChIKey is YHCFEQBWDOVKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClFN6O2S/c1-21-19-36(16-17-37(21)27(38)11-10-22-6-2-3-7-22)26-18-25(30)32-29(33-26)40-20-28(39)35-14-12-34(13-15-35)24-9-5-4-8-23(24)31/h4-5,8-9,18,21-22H,2-3,6-7,10-17,19-20H2,1H3.

What are the key properties of 1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one?

1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one has a molecular weight of 589.18 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 4603662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).