N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-amine;hydrochloride

C22H22ClF3N8 — CID 137479164

About N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-amine;hydrochloride

N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-amine;hydrochloride (PubChem CID 137479164) has the molecular formula C22H22ClF3N8 and a molecular weight of 490.92 g/mol. Its IUPAC name is N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-amine;hydrochloride
• PubChem CID: 137479164
• Molecular Formula: C22H22ClF3N8
• Molecular Weight: 490.92 g/mol
• Exact Mass: 490.16
• IUPAC Name: N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-amine;hydrochloride
• SMILES: Cl.FC(F)(F)c1nccc(-c2ccc3nc(Nc4cc(CN5CCNCC5)ccn4)[nH]c3c2)n1
• InChI: InChI=1S/C22H21F3N8.ClH/c23-22(24,25)20-28-6-4-16(29-20)15-1-2-17-18(12-15)31-21(30-17)32-19-11-14(3-5-27-19)13-33-9-7-26-8-10-33;/h1-6,11-12,26H,7-10,13H2,(H2,27,30,31,32);1H
• InChIKey: DIFXAZKKFDRPGU-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.92
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-amine;hydrochloride?

The IUPAC name of N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-amine;hydrochloride (CID 137479164) is N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-amine;hydrochloride.

What is the SMILES notation for N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-amine;hydrochloride?

The canonical SMILES for N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-amine;hydrochloride is Cl.FC(F)(F)c1nccc(-c2ccc3nc(Nc4cc(CN5CCNCC5)ccn4)[nH]c3c2)n1.

What is the InChIKey of N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-amine;hydrochloride?

The InChIKey is DIFXAZKKFDRPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8.ClH/c23-22(24,25)20-28-6-4-16(29-20)15-1-2-17-18(12-15)31-21(30-17)32-19-11-14(3-5-27-19)13-33-9-7-26-8-10-33;/h1-6,11-12,26H,7-10,13H2,(H2,27,30,31,32);1H.

What are the key properties of N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-amine;hydrochloride?

N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-amine;hydrochloride has a molecular weight of 490.92 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-amine;hydrochloride is sourced from PubChem (CID 137479164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).