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

C23H32N6O3S — CID 16902134

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

3,4-diethoxy-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16902134) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is 3,4-diethoxy-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-diethoxy-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• PubChem CID: 16902134
• Molecular Formula: C23H32N6O3S
• Molecular Weight: 472.62 g/mol
• Exact Mass: 472.23
• IUPAC Name: 3,4-diethoxy-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• SMILES: CCOc1ccc(C(=O)NCCn2ncc3c(NC(C)C)nc(SCC)nc32)cc1OCC
• InChI: InChI=1S/C23H32N6O3S/c1-6-31-18-10-9-16(13-19(18)32-7-2)22(30)24-11-12-29-21-17(14-25-29)20(26-15(4)5)27-23(28-21)33-8-3/h9-10,13-15H,6-8,11-12H2,1-5H3,(H,24,30)(H,26,27,28)
• InChIKey: NHDJTZBHESVVKG-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.62
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3,4-diethoxy-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16902134) is 3,4-diethoxy-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

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

The canonical SMILES for 3,4-diethoxy-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCOc1ccc(C(=O)NCCn2ncc3c(NC(C)C)nc(SCC)nc32)cc1OCC.

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

The InChIKey is NHDJTZBHESVVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-6-31-18-10-9-16(13-19(18)32-7-2)22(30)24-11-12-29-21-17(14-25-29)20(26-15(4)5)27-23(28-21)33-8-3/h9-10,13-15H,6-8,11-12H2,1-5H3,(H,24,30)(H,26,27,28).

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

3,4-diethoxy-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 472.62 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-diethoxy-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16902134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).