3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine

C21H15N9 — CID 137057439

About 3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine

3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine (PubChem CID 137057439) has the molecular formula C21H15N9 and a molecular weight of 393.41 g/mol. Its IUPAC name is 3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 137057439
• Molecular Formula: C21H15N9
• Molecular Weight: 393.41 g/mol
• Exact Mass: 393.15
• IUPAC Name: 3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine
• SMILES: Cc1cn(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncnc6)cc45)nc23)cn1
• InChI: InChI=1S/C21H15N9/c1-12-9-30(11-25-12)18-4-2-3-15-20(18)27-21(26-15)19-14-5-16(13-6-22-10-23-7-13)24-8-17(14)28-29-19/h2-11H,1H3,(H,26,27)(H,28,29)
• InChIKey: IOTMDFYCBPONPG-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.41
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine (CID 137057439) is 3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine.

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

The canonical SMILES for 3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine is Cc1cn(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncnc6)cc45)nc23)cn1.

What is the InChIKey of 3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is IOTMDFYCBPONPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N9/c1-12-9-30(11-25-12)18-4-2-3-15-20(18)27-21(26-15)19-14-5-16(13-6-22-10-23-7-13)24-8-17(14)28-29-19/h2-11H,1H3,(H,26,27)(H,28,29).

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

3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 393.41 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 137057439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).