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

C34H37ClN6O3S — CID 3953836

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

[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 3953836) has the molecular formula C34H37ClN6O3S and a molecular weight of 645.23 g/mol. Its IUPAC name is [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 3953836
• Molecular Formula: C34H37ClN6O3S
• Molecular Weight: 645.23 g/mol
• Exact Mass: 644.23
• IUPAC Name: [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
• SMILES: COc1ccc(N2CCN(C(=O)c3cccc(CSc4nc(Cl)cc(N5CCN(c6ccc(OC)cc6)CC5)n4)c3)CC2)cc1
• InChI: InChI=1S/C34H37ClN6O3S/c1-43-29-10-6-27(7-11-29)38-14-18-40(19-15-38)32-23-31(35)36-34(37-32)45-24-25-4-3-5-26(22-25)33(42)41-20-16-39(17-21-41)28-8-12-30(44-2)13-9-28/h3-13,22-23H,14-21,24H2,1-2H3
• InChIKey: WZUPMONYBHCGLT-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 74.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.23
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(4-methoxyphenyl)piperazin-1-yl]methanone?

The IUPAC name of [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 3953836) is [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)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-(4-methoxyphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cccc(CSc4nc(Cl)cc(N5CCN(c6ccc(OC)cc6)CC5)n4)c3)CC2)cc1.

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

The InChIKey is WZUPMONYBHCGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN6O3S/c1-43-29-10-6-27(7-11-29)38-14-18-40(19-15-38)32-23-31(35)36-34(37-32)45-24-25-4-3-5-26(22-25)33(42)41-20-16-39(17-21-41)28-8-12-30(44-2)13-9-28/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-(4-methoxyphenyl)piperazin-1-yl]methanone?

[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 645.23 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 9 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-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3953836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).