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

C30H33F5N8O3 — CID 129261811

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

tert-butyl 4-[1-[2-[[6-[6-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 129261811) has the molecular formula C30H33F5N8O3 and a molecular weight of 648.64 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[6-[6-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[2-[[6-[6-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
• PubChem CID: 129261811
• Molecular Formula: C30H33F5N8O3
• Molecular Weight: 648.64 g/mol
• Exact Mass: 648.26
• IUPAC Name: tert-butyl 4-[1-[2-[[6-[6-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
• SMILES: CC(c1ccnc(Nc2nc3ccc(-c4cc(OCC(F)(F)C(F)(F)F)ncn4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C30H33F5N8O3/c1-18(42-9-11-43(12-10-42)27(44)46-28(2,3)4)19-7-8-36-24(14-19)41-26-39-21-6-5-20(13-23(21)40-26)22-15-25(38-17-37-22)45-16-29(31,32)30(33,34)35/h5-8,13-15,17-18H,9-12,16H2,1-4H3,(H2,36,39,40,41)
• InChIKey: PYWHUVVIHICNKI-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.64
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[1-[2-[[6-[6-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 129261811) is tert-butyl 4-[1-[2-[[6-[6-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[1-[2-[[6-[6-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is CC(c1ccnc(Nc2nc3ccc(-c4cc(OCC(F)(F)C(F)(F)F)ncn4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1.

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

The InChIKey is PYWHUVVIHICNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F5N8O3/c1-18(42-9-11-43(12-10-42)27(44)46-28(2,3)4)19-7-8-36-24(14-19)41-26-39-21-6-5-20(13-23(21)40-26)22-15-25(38-17-37-22)45-16-29(31,32)30(33,34)35/h5-8,13-15,17-18H,9-12,16H2,1-4H3,(H2,36,39,40,41).

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

tert-butyl 4-[1-[2-[[6-[6-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 648.64 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[2-[[6-[6-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).