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

C30H22N6OS — CID 137311162

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

3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 137311162) has the molecular formula C30H22N6OS and a molecular weight of 514.61 g/mol. Its IUPAC name is 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 137311162
• Molecular Formula: C30H22N6OS
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.16
• IUPAC Name: 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
• SMILES: Cc1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)s1
• InChI: InChI=1S/C30H22N6OS/c1-18-7-8-27(38-18)29-23-13-26(34-25(23)9-10-32-29)28-24-12-21(15-33-30(24)36-35-28)20-11-22(16-31-14-20)37-17-19-5-3-2-4-6-19/h2-16,34H,17H2,1H3,(H,33,35,36)
• InChIKey: BETBAHPJMPDTHP-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine (CID 137311162) is 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine.

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

The canonical SMILES for 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine is Cc1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)s1.

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

The InChIKey is BETBAHPJMPDTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N6OS/c1-18-7-8-27(38-18)29-23-13-26(34-25(23)9-10-32-29)28-24-12-21(15-33-30(24)36-35-28)20-11-22(16-31-14-20)37-17-19-5-3-2-4-6-19/h2-16,34H,17H2,1H3,(H,33,35,36).

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

3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 514.61 g/mol, XLogP of 7.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 137311162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).