5-pyrimidin-5-yl-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine

C21H13N7S — CID 138604368

About 5-pyrimidin-5-yl-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine

5-pyrimidin-5-yl-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 138604368) has the molecular formula C21H13N7S and a molecular weight of 395.45 g/mol. Its IUPAC name is 5-pyrimidin-5-yl-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 5-pyrimidin-5-yl-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 138604368
• Molecular Formula: C21H13N7S
• Molecular Weight: 395.45 g/mol
• Exact Mass: 395.10
• IUPAC Name: 5-pyrimidin-5-yl-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
• SMILES: c1ncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccsc6)ccnc5[nH]4)c3c2)cn1
• InChI: InChI=1S/C21H13N7S/c1-3-24-20-16(15(1)12-2-4-29-10-12)6-18(26-20)19-17-5-13(9-25-21(17)28-27-19)14-7-22-11-23-8-14/h1-11H,(H,24,26)(H,25,27,28)
• InChIKey: IAXMGBOAJQEZGF-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.45
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-pyrimidin-5-yl-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 5-pyrimidin-5-yl-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine (CID 138604368) is 5-pyrimidin-5-yl-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 5-pyrimidin-5-yl-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 5-pyrimidin-5-yl-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine is c1ncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccsc6)ccnc5[nH]4)c3c2)cn1.

What is the InChIKey of 5-pyrimidin-5-yl-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is IAXMGBOAJQEZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N7S/c1-3-24-20-16(15(1)12-2-4-29-10-12)6-18(26-20)19-17-5-13(9-25-21(17)28-27-19)14-7-22-11-23-8-14/h1-11H,(H,24,26)(H,25,27,28).

What are the key properties of 5-pyrimidin-5-yl-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine?

5-pyrimidin-5-yl-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 395.45 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-pyrimidin-5-yl-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 138604368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).