tert-butyl N-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate

C33H39ClN6O4 — CID 167003550

About tert-butyl N-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate

tert-butyl N-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate (PubChem CID 167003550) has the molecular formula C33H39ClN6O4 and a molecular weight of 619.17 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate
• PubChem CID: 167003550
• Molecular Formula: C33H39ClN6O4
• Molecular Weight: 619.17 g/mol
• Exact Mass: 618.27
• IUPAC Name: tert-butyl N-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2c(c1)nc(CN1CCC(Oc3ccnc(Cc4ccc(Cl)cc4)n3)CC1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C33H39ClN6O4/c1-33(2,3)44-32(41)36-24-8-9-28-27(19-24)37-30(40(28)20-26-13-17-42-26)21-39-15-11-25(12-16-39)43-31-10-14-35-29(38-31)18-22-4-6-23(34)7-5-22/h4-10,14,19,25-26H,11-13,15-18,20-21H2,1-3H3,(H,36,41)/t26-/m0/s1
• InChIKey: AKIFOEMXBSSNPQ-SANMLTNESA-N
• XLogP: 6.25
• TPSA: 103.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.17
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate (CID 167003550) is tert-butyl N-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)nc(CN1CCC(Oc3ccnc(Cc4ccc(Cl)cc4)n3)CC1)n2C[C@@H]1CCO1.

What is the InChIKey of tert-butyl N-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate?

The InChIKey is AKIFOEMXBSSNPQ-SANMLTNESA-N. The full InChI is InChI=1S/C33H39ClN6O4/c1-33(2,3)44-32(41)36-24-8-9-28-27(19-24)37-30(40(28)20-26-13-17-42-26)21-39-15-11-25(12-16-39)43-31-10-14-35-29(38-31)18-22-4-6-23(34)7-5-22/h4-10,14,19,25-26H,11-13,15-18,20-21H2,1-3H3,(H,36,41)/t26-/m0/s1.

What are the key properties of tert-butyl N-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate?

tert-butyl N-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate has a molecular weight of 619.17 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate is sourced from PubChem (CID 167003550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).