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

C22H30N6O2S — CID 16904332

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

2-ethoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16904332) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-ethoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-ethoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• PubChem CID: 16904332
• Molecular Formula: C22H30N6O2S
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.22
• IUPAC Name: 2-ethoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• SMILES: CCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1ccccc1OCC
• InChI: InChI=1S/C22H30N6O2S/c1-5-11-23-19-17-14-25-28(20(17)27-22(26-19)31-15(3)4)13-12-24-21(29)16-9-7-8-10-18(16)30-6-2/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,24,29)(H,23,26,27)
• InChIKey: DKPCEQXIJPVQFV-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-ethoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16904332) is 2-ethoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

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

The canonical SMILES for 2-ethoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1ccccc1OCC.

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

The InChIKey is DKPCEQXIJPVQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-5-11-23-19-17-14-25-28(20(17)27-22(26-19)31-15(3)4)13-12-24-21(29)16-9-7-8-10-18(16)30-6-2/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,24,29)(H,23,26,27).

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

2-ethoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 442.59 g/mol, XLogP of 3.98, 11 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-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16904332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).