3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine

C28H25N7OS — CID 136943138

About 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine

3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 136943138) has the molecular formula C28H25N7OS and a molecular weight of 507.62 g/mol. Its IUPAC name is 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 136943138
• Molecular Formula: C28H25N7OS
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.18
• IUPAC Name: 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
• SMILES: Cc1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)s1
• InChI: InChI=1S/C28H25N7OS/c1-16-5-6-25(37-16)20-3-2-4-22-26(20)33-28(32-22)27-21-12-23(31-15-24(21)34-35-27)17-11-19(14-30-13-17)36-18-7-9-29-10-8-18/h2-6,11-15,18,29H,7-10H2,1H3,(H,32,33)(H,34,35)
• InChIKey: HEBSEYBMFANKLP-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 104.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine (CID 136943138) is 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine is Cc1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)s1.

What is the InChIKey of 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is HEBSEYBMFANKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7OS/c1-16-5-6-25(37-16)20-3-2-4-22-26(20)33-28(32-22)27-21-12-23(31-15-24(21)34-35-27)17-11-19(14-30-13-17)36-18-7-9-29-10-8-18/h2-6,11-15,18,29H,7-10H2,1H3,(H,32,33)(H,34,35).

What are the key properties of 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine?

3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 507.62 g/mol, XLogP of 5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 136943138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).