2-ethoxy-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C20H26N6O2S — CID 16900949

About 2-ethoxy-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

2-ethoxy-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16900949) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is 2-ethoxy-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-ethoxy-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• PubChem CID: 16900949
• Molecular Formula: C20H26N6O2S
• Molecular Weight: 414.54 g/mol
• Exact Mass: 414.18
• IUPAC Name: 2-ethoxy-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• SMILES: CCOc1ccccc1C(=O)NCCn1ncc2c(NC(C)C)nc(SC)nc21
• InChI: InChI=1S/C20H26N6O2S/c1-5-28-16-9-7-6-8-14(16)19(27)21-10-11-26-18-15(12-22-26)17(23-13(2)3)24-20(25-18)29-4/h6-9,12-13H,5,10-11H2,1-4H3,(H,21,27)(H,23,24,25)
• InChIKey: VOXFOTIJMJTLBX-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.54
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?

The IUPAC name of 2-ethoxy-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16900949) is 2-ethoxy-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

What is the SMILES notation for 2-ethoxy-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?

The canonical SMILES for 2-ethoxy-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCOc1ccccc1C(=O)NCCn1ncc2c(NC(C)C)nc(SC)nc21.

What is the InChIKey of 2-ethoxy-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?

The InChIKey is VOXFOTIJMJTLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-5-28-16-9-7-6-8-14(16)19(27)21-10-11-26-18-15(12-22-26)17(23-13(2)3)24-20(25-18)29-4/h6-9,12-13H,5,10-11H2,1-4H3,(H,21,27)(H,23,24,25).

What are the key properties of 2-ethoxy-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?

2-ethoxy-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 414.54 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16900949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).