3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane

C38H47N5O5S — CID 163246052

About 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane

3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane (PubChem CID 163246052) has the molecular formula C38H47N5O5S and a molecular weight of 685.89 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
• PubChem CID: 163246052
• Molecular Formula: C38H47N5O5S
• Molecular Weight: 685.89 g/mol
• Exact Mass: 685.33
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
• SMILES: CC.Cc1cccc(C)c1-c1cc(OC(Cc2ccccc2)C2CN(C(=O)OC(C)(C)C)CCN2)nc(NSc2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C36H41N5O5S.C2H6/c1-23-11-9-12-24(2)32(23)28-21-31(39-34(38-28)40-47-27-16-10-15-26(20-27)33(42)43)45-30(19-25-13-7-6-8-14-25)29-22-41(18-17-37-29)35(44)46-36(3,4)5;1-2/h6-16,20-21,29-30,37H,17-19,22H2,1-5H3,(H,42,43)(H,38,39,40);1-2H3
• InChIKey: SSHDPIOOXCZMFW-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.89
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane (CID 163246052) is 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane is CC.Cc1cccc(C)c1-c1cc(OC(Cc2ccccc2)C2CN(C(=O)OC(C)(C)C)CCN2)nc(NSc2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?

The InChIKey is SSHDPIOOXCZMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O5S.C2H6/c1-23-11-9-12-24(2)32(23)28-21-31(39-34(38-28)40-47-27-16-10-15-26(20-27)33(42)43)45-30(19-25-13-7-6-8-14-25)29-22-41(18-17-37-29)35(44)46-36(3,4)5;1-2/h6-16,20-21,29-30,37H,17-19,22H2,1-5H3,(H,42,43)(H,38,39,40);1-2H3.

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?

3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane has a molecular weight of 685.89 g/mol, XLogP of 7.80, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane is sourced from PubChem (CID 163246052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).