3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide

C31H38ClFN6OS — CID 3880542

About 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide

3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide (PubChem CID 3880542) has the molecular formula C31H38ClFN6OS and a molecular weight of 597.20 g/mol. Its IUPAC name is 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
• PubChem CID: 3880542
• Molecular Formula: C31H38ClFN6OS
• Molecular Weight: 597.20 g/mol
• Exact Mass: 596.25
• IUPAC Name: 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
• SMILES: CC1CCCCN1CCCNC(=O)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4F)CC3)n2)c1
• InChI: InChI=1S/C31H38ClFN6OS/c1-23-8-4-5-14-37(23)15-7-13-34-30(40)25-10-6-9-24(20-25)22-41-31-35-28(32)21-29(36-31)39-18-16-38(17-19-39)27-12-3-2-11-26(27)33/h2-3,6,9-12,20-21,23H,4-5,7-8,13-19,22H2,1H3,(H,34,40)
• InChIKey: MBFYBONIKHGMQB-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.20
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide (CID 3880542) is 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide.

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

The canonical SMILES for 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide is CC1CCCCN1CCCNC(=O)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4F)CC3)n2)c1.

What is the InChIKey of 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?

The InChIKey is MBFYBONIKHGMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClFN6OS/c1-23-8-4-5-14-37(23)15-7-13-34-30(40)25-10-6-9-24(20-25)22-41-31-35-28(32)21-29(36-31)39-18-16-38(17-19-39)27-12-3-2-11-26(27)33/h2-3,6,9-12,20-21,23H,4-5,7-8,13-19,22H2,1H3,(H,34,40).

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

3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide has a molecular weight of 597.20 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide is sourced from PubChem (CID 3880542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).