5-(5-methoxy-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine

C24H18N6OS — CID 137087252

About 5-(5-methoxy-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine

5-(5-methoxy-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 137087252) has the molecular formula C24H18N6OS and a molecular weight of 438.52 g/mol. Its IUPAC name is 5-(5-methoxy-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 5-(5-methoxy-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 137087252
• Molecular Formula: C24H18N6OS
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.13
• IUPAC Name: 5-(5-methoxy-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: COc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccc(C)s6)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C24H18N6OS/c1-13-3-4-21(32-13)17-5-6-26-23-18(17)9-20(28-23)22-19-8-15(11-27-24(19)30-29-22)14-7-16(31-2)12-25-10-14/h3-12H,1-2H3,(H,26,28)(H,27,29,30)
• InChIKey: XFMNVEIAXUHJPV-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(5-methoxy-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine (CID 137087252) is 5-(5-methoxy-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine.

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

The canonical SMILES for 5-(5-methoxy-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine is COc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccc(C)s6)ccnc5[nH]4)c3c2)c1.

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

The InChIKey is XFMNVEIAXUHJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6OS/c1-13-3-4-21(32-13)17-5-6-26-23-18(17)9-20(28-23)22-19-8-15(11-27-24(19)30-29-22)14-7-16(31-2)12-25-10-14/h3-12H,1-2H3,(H,26,28)(H,27,29,30).

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

5-(5-methoxy-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 438.52 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-methoxy-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 137087252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).