tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

C27H32N8O2 — CID 129245331

About tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245331) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 129245331
• Molecular Formula: C27H32N8O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.26
• IUPAC Name: tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: Cc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(Nc2nc3ccc(-c4ccncn4)cc3[nH]2)n1
• InChI: InChI=1S/C27H32N8O2/c1-18-13-19(16-34-9-11-35(12-10-34)26(36)37-27(2,3)4)14-24(30-18)33-25-31-22-6-5-20(15-23(22)32-25)21-7-8-28-17-29-21/h5-8,13-15,17H,9-12,16H2,1-4H3,(H2,30,31,32,33)
• InChIKey: JDMYZTXHVDJAFJ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245331) is tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is Cc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(Nc2nc3ccc(-c4ccncn4)cc3[nH]2)n1.

What is the InChIKey of tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The InChIKey is JDMYZTXHVDJAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-18-13-19(16-34-9-11-35(12-10-34)26(36)37-27(2,3)4)14-24(30-18)33-25-31-22-6-5-20(15-23(22)32-25)21-7-8-28-17-29-21/h5-8,13-15,17H,9-12,16H2,1-4H3,(H2,30,31,32,33).

What are the key properties of tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 500.61 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).