1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone

C29H34ClN5O4S — CID 3916699

About 1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone

1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 3916699) has the molecular formula C29H34ClN5O4S and a molecular weight of 584.14 g/mol. Its IUPAC name is 1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
• PubChem CID: 3916699
• Molecular Formula: C29H34ClN5O4S
• Molecular Weight: 584.14 g/mol
• Exact Mass: 583.20
• IUPAC Name: 1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
• SMILES: COc1ccc(CCN(C)c2cc(Cl)nc(SCc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)n2)cc1OC
• InChI: InChI=1S/C29H34ClN5O4S/c1-20(36)34-12-14-35(15-13-34)28(37)23-7-5-6-22(16-23)19-40-29-31-26(30)18-27(32-29)33(2)11-10-21-8-9-24(38-3)25(17-21)39-4/h5-9,16-18H,10-15,19H2,1-4H3
• InChIKey: OOAJGGGSQJVNLG-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 88.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.14
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone (CID 3916699) is 1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone is COc1ccc(CCN(C)c2cc(Cl)nc(SCc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)n2)cc1OC.

What is the InChIKey of 1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?

The InChIKey is OOAJGGGSQJVNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O4S/c1-20(36)34-12-14-35(15-13-34)28(37)23-7-5-6-22(16-23)19-40-29-31-26(30)18-27(32-29)33(2)11-10-21-8-9-24(38-3)25(17-21)39-4/h5-9,16-18H,10-15,19H2,1-4H3.

What are the key properties of 1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?

1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 584.14 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 3916699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).