3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide

C25H20N6OS — CID 20597669

About 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide

3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide (PubChem CID 20597669) has the molecular formula C25H20N6OS and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
• PubChem CID: 20597669
• Molecular Formula: C25H20N6OS
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.14
• IUPAC Name: 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
• SMILES: O=C(Nc1ccc(Cc2ccncc2)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1
• InChI: InChI=1S/C25H20N6OS/c32-24(30-21-6-4-17(5-7-21)12-18-8-10-26-11-9-18)20-3-1-2-19(13-20)15-33-25-22-14-29-31-23(22)27-16-28-25/h1-11,13-14,16H,12,15H2,(H,30,32)(H,27,28,29,31)
• InChIKey: JWZGLXIARWMDCA-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide?

The IUPAC name of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide (CID 20597669) is 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide.

What is the SMILES notation for 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide?

The canonical SMILES for 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide is O=C(Nc1ccc(Cc2ccncc2)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1.

What is the InChIKey of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide?

The InChIKey is JWZGLXIARWMDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6OS/c32-24(30-21-6-4-17(5-7-21)12-18-8-10-26-11-9-18)20-3-1-2-19(13-20)15-33-25-22-14-29-31-23(22)27-16-28-25/h1-11,13-14,16H,12,15H2,(H,30,32)(H,27,28,29,31).

What are the key properties of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide?

3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide has a molecular weight of 452.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 20597669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).