cyclopropyl-[4-[1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

C26H28N8O — CID 129245370

About cyclopropyl-[4-[1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

cyclopropyl-[4-[1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (PubChem CID 129245370) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is cyclopropyl-[4-[1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[4-[1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
• PubChem CID: 129245370
• Molecular Formula: C26H28N8O
• Molecular Weight: 468.57 g/mol
• Exact Mass: 468.24
• IUPAC Name: cyclopropyl-[4-[1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
• SMILES: CC(c1ccnc(Nc2nc3ccc(-c4ccncn4)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C26H28N8O/c1-17(33-10-12-34(13-11-33)25(35)18-2-3-18)19-6-9-28-24(15-19)32-26-30-22-5-4-20(14-23(22)31-26)21-7-8-27-16-29-21/h4-9,14-18H,2-3,10-13H2,1H3,(H2,28,30,31,32)
• InChIKey: DZHKWBFNWANJQG-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.57
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

The IUPAC name of cyclopropyl-[4-[1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (CID 129245370) is cyclopropyl-[4-[1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[4-[1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[4-[1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is CC(c1ccnc(Nc2nc3ccc(-c4ccncn4)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1.

What is the InChIKey of cyclopropyl-[4-[1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

The InChIKey is DZHKWBFNWANJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O/c1-17(33-10-12-34(13-11-33)25(35)18-2-3-18)19-6-9-28-24(15-19)32-26-30-22-5-4-20(14-23(22)31-26)21-7-8-27-16-29-21/h4-9,14-18H,2-3,10-13H2,1H3,(H2,28,30,31,32).

What are the key properties of cyclopropyl-[4-[1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

cyclopropyl-[4-[1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone has a molecular weight of 468.57 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[4-[1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129245370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).