5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

C22H27ClN6O2S — CID 16905239

About 5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16905239) has the molecular formula C22H27ClN6O2S and a molecular weight of 475.02 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
• PubChem CID: 16905239
• Molecular Formula: C22H27ClN6O2S
• Molecular Weight: 475.02 g/mol
• Exact Mass: 474.16
• IUPAC Name: 5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
• SMILES: COc1ccc(Cl)cc1C(=O)NCCn1ncc2c(N3CCCC3)nc(SC(C)C)nc21
• InChI: InChI=1S/C22H27ClN6O2S/c1-14(2)32-22-26-19(28-9-4-5-10-28)17-13-25-29(20(17)27-22)11-8-24-21(30)16-12-15(23)6-7-18(16)31-3/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,24,30)
• InChIKey: HNOBLOISSARTHN-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.02
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?

The IUPAC name of 5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16905239) is 5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

What is the SMILES notation for 5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?

The canonical SMILES for 5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is COc1ccc(Cl)cc1C(=O)NCCn1ncc2c(N3CCCC3)nc(SC(C)C)nc21.

What is the InChIKey of 5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?

The InChIKey is HNOBLOISSARTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2S/c1-14(2)32-22-26-19(28-9-4-5-10-28)17-13-25-29(20(17)27-22)11-8-24-21(30)16-12-15(23)6-7-18(16)31-3/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,24,30).

What are the key properties of 5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?

5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide has a molecular weight of 475.02 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16905239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).