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

C28H33ClN6O2S — CID 4560678

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

[4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 4560678) has the molecular formula C28H33ClN6O2S and a molecular weight of 553.13 g/mol. Its IUPAC name is [4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 4560678
• Molecular Formula: C28H33ClN6O2S
• Molecular Weight: 553.13 g/mol
• Exact Mass: 552.21
• IUPAC Name: [4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
• SMILES: COc1ccc(N2CCN(C(=O)c3ccc(CSc4nc(Cl)cc(N5CCN(C)CC5)n4)cc3)CC2)cc1
• InChI: InChI=1S/C28H33ClN6O2S/c1-32-11-13-34(14-12-32)26-19-25(29)30-28(31-26)38-20-21-3-5-22(6-4-21)27(36)35-17-15-33(16-18-35)23-7-9-24(37-2)10-8-23/h3-10,19H,11-18,20H2,1-2H3
• InChIKey: PHXFVYKXHIQHAV-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 65.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.13
LogP ≤ 5	4.15
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 [4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 4560678) is [4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3ccc(CSc4nc(Cl)cc(N5CCN(C)CC5)n4)cc3)CC2)cc1.

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

The InChIKey is PHXFVYKXHIQHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O2S/c1-32-11-13-34(14-12-32)26-19-25(29)30-28(31-26)38-20-21-3-5-22(6-4-21)27(36)35-17-15-33(16-18-35)23-7-9-24(37-2)10-8-23/h3-10,19H,11-18,20H2,1-2H3.

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

[4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 553.13 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4560678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).