tert-butyl 4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

C28H36N8O2 — CID 129261704

About tert-butyl 4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 129261704) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
• PubChem CID: 129261704
• Molecular Formula: C28H36N8O2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.30
• IUPAC Name: tert-butyl 4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
• SMILES: Cc1cc(-c2ccc3nc(Nc4cc(C(C)N5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)n(C)n1
• InChI: InChI=1S/C28H36N8O2/c1-18-15-24(34(6)33-18)21-7-8-22-23(16-21)31-26(30-22)32-25-17-20(9-10-29-25)19(2)35-11-13-36(14-12-35)27(37)38-28(3,4)5/h7-10,15-17,19H,11-14H2,1-6H3,(H2,29,30,31,32)
• InChIKey: VNRLSPRBAOSOST-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 104.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 129261704) is tert-butyl 4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is Cc1cc(-c2ccc3nc(Nc4cc(C(C)N5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)n(C)n1.

What is the InChIKey of tert-butyl 4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?

The InChIKey is VNRLSPRBAOSOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2/c1-18-15-24(34(6)33-18)21-7-8-22-23(16-21)31-26(30-22)32-25-17-20(9-10-29-25)19(2)35-11-13-36(14-12-35)27(37)38-28(3,4)5/h7-10,15-17,19H,11-14H2,1-6H3,(H2,29,30,31,32).

What are the key properties of tert-butyl 4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 516.65 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).