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

C29H39N9O2 — CID 129245222

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

tert-butyl 4-[[2-[[6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245222) has the molecular formula C29H39N9O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 129245222
• Molecular Formula: C29H39N9O2
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.32
• IUPAC Name: tert-butyl 4-[[2-[[6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)Cc1nc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)n(C)n1
• InChI: InChI=1S/C29H39N9O2/c1-19(2)15-25-33-26(36(6)35-25)21-7-8-22-23(17-21)32-27(31-22)34-24-16-20(9-10-30-24)18-37-11-13-38(14-12-37)28(39)40-29(3,4)5/h7-10,16-17,19H,11-15,18H2,1-6H3,(H2,30,31,32,34)
• InChIKey: CEUBLFDZKJMWLX-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 117.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[2-[[6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245222) is tert-butyl 4-[[2-[[6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[2-[[6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)Cc1nc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)n(C)n1.

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

The InChIKey is CEUBLFDZKJMWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N9O2/c1-19(2)15-25-33-26(36(6)35-25)21-7-8-22-23(17-21)32-27(31-22)34-24-16-20(9-10-30-24)18-37-11-13-38(14-12-37)28(39)40-29(3,4)5/h7-10,16-17,19H,11-15,18H2,1-6H3,(H2,30,31,32,34).

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

tert-butyl 4-[[2-[[6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 545.69 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).