[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

C34H37ClN6O2S — CID 4014119

About [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 4014119) has the molecular formula C34H37ClN6O2S and a molecular weight of 629.23 g/mol. Its IUPAC name is [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
• PubChem CID: 4014119
• Molecular Formula: C34H37ClN6O2S
• Molecular Weight: 629.23 g/mol
• Exact Mass: 628.24
• IUPAC Name: [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
• SMILES: COc1ccc(N2CCN(c3cc(Cl)nc(SCc4cccc(C(=O)N5CCN(c6ccccc6C)CC5)c4)n3)CC2)cc1
• InChI: InChI=1S/C34H37ClN6O2S/c1-25-6-3-4-9-30(25)39-16-20-41(21-17-39)33(42)27-8-5-7-26(22-27)24-44-34-36-31(35)23-32(37-34)40-18-14-38(15-19-40)28-10-12-29(43-2)13-11-28/h3-13,22-23H,14-21,24H2,1-2H3
• InChIKey: FUELSTLASXDPSE-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 65.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.23
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?

The IUPAC name of [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 4014119) is [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(c3cc(Cl)nc(SCc4cccc(C(=O)N5CCN(c6ccccc6C)CC5)c4)n3)CC2)cc1.

What is the InChIKey of [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?

The InChIKey is FUELSTLASXDPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN6O2S/c1-25-6-3-4-9-30(25)39-16-20-41(21-17-39)33(42)27-8-5-7-26(22-27)24-44-34-36-31(35)23-32(37-34)40-18-14-38(15-19-40)28-10-12-29(43-2)13-11-28/h3-13,22-23H,14-21,24H2,1-2H3.

What are the key properties of [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?

[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 629.23 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4014119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).