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

C26H31ClN8O — CID 137479190

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

6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride (PubChem CID 137479190) has the molecular formula C26H31ClN8O and a molecular weight of 507.04 g/mol. Its IUPAC name is 6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride.

Molecular Properties

• Compound Name: 6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride
• PubChem CID: 137479190
• Molecular Formula: C26H31ClN8O
• Molecular Weight: 507.04 g/mol
• Exact Mass: 506.23
• IUPAC Name: 6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride
• SMILES: Cl.c1cc(CN2CCNCC2)cc(Nc2nc3ccc(-c4cc(OCC5CCC5)ncn4)cc3[nH]2)n1
• InChI: InChI=1S/C26H30N8O.ClH/c1-2-18(3-1)16-35-25-14-22(29-17-30-25)20-4-5-21-23(13-20)32-26(31-21)33-24-12-19(6-7-28-24)15-34-10-8-27-9-11-34;/h4-7,12-14,17-18,27H,1-3,8-11,15-16H2,(H2,28,31,32,33);1H
• InChIKey: ILIAQLZLOFWAMA-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 103.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.04
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride (CID 137479190) is 6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride.

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

The canonical SMILES for 6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride is Cl.c1cc(CN2CCNCC2)cc(Nc2nc3ccc(-c4cc(OCC5CCC5)ncn4)cc3[nH]2)n1.

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

The InChIKey is ILIAQLZLOFWAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O.ClH/c1-2-18(3-1)16-35-25-14-22(29-17-30-25)20-4-5-21-23(13-20)32-26(31-21)33-24-12-19(6-7-28-24)15-34-10-8-27-9-11-34;/h4-7,12-14,17-18,27H,1-3,8-11,15-16H2,(H2,28,31,32,33);1H.

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

6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride has a molecular weight of 507.04 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride is sourced from PubChem (CID 137479190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).