6-(3-chloro-5-fluoro-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine

C22H21ClFN7 — CID 129261348

About 6-(3-chloro-5-fluoro-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine

6-(3-chloro-5-fluoro-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine (PubChem CID 129261348) has the molecular formula C22H21ClFN7 and a molecular weight of 437.91 g/mol. Its IUPAC name is 6-(3-chloro-5-fluoro-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine.

Molecular Properties

• Compound Name: 6-(3-chloro-5-fluoro-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
• PubChem CID: 129261348
• Molecular Formula: C22H21ClFN7
• Molecular Weight: 437.91 g/mol
• Exact Mass: 437.15
• IUPAC Name: 6-(3-chloro-5-fluoro-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
• SMILES: Fc1cncc(Cl)c1-c1ccc2nc(Nc3cc(CN4CCNCC4)ccn3)[nH]c2c1
• InChI: InChI=1S/C22H21ClFN7/c23-16-11-26-12-17(24)21(16)15-1-2-18-19(10-15)29-22(28-18)30-20-9-14(3-4-27-20)13-31-7-5-25-6-8-31/h1-4,9-12,25H,5-8,13H2,(H2,27,28,29,30)
• InChIKey: PGVANURINMCNRI-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 81.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.91
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-5-fluoro-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine?

The IUPAC name of 6-(3-chloro-5-fluoro-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine (CID 129261348) is 6-(3-chloro-5-fluoro-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine.

What is the SMILES notation for 6-(3-chloro-5-fluoro-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine?

The canonical SMILES for 6-(3-chloro-5-fluoro-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine is Fc1cncc(Cl)c1-c1ccc2nc(Nc3cc(CN4CCNCC4)ccn3)[nH]c2c1.

What is the InChIKey of 6-(3-chloro-5-fluoro-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine?

The InChIKey is PGVANURINMCNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7/c23-16-11-26-12-17(24)21(16)15-1-2-18-19(10-15)29-22(28-18)30-20-9-14(3-4-27-20)13-31-7-5-25-6-8-31/h1-4,9-12,25H,5-8,13H2,(H2,27,28,29,30).

What are the key properties of 6-(3-chloro-5-fluoro-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine?

6-(3-chloro-5-fluoro-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine has a molecular weight of 437.91 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-5-fluoro-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 129261348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).