tert-butyl 4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride;hydrochloride

C45H48Cl2F2N12O4 — CID 158891309

About tert-butyl 4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride;hydrochloride

tert-butyl 4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride;hydrochloride (PubChem CID 158891309) has the molecular formula C45H48Cl2F2N12O4 and a molecular weight of 929.86 g/mol. Its IUPAC name is tert-butyl 4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride;hydrochloride
• PubChem CID: 158891309
• Molecular Formula: C45H48Cl2F2N12O4
• Molecular Weight: 929.86 g/mol
• Exact Mass: 928.33
• IUPAC Name: tert-butyl 4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)CC1.Cl.Fc1ccc(-c2nc3occn3c2-c2ccnc(NC3CC[NH2+]CC3)n2)cc1.[Cl-]
• InChI: InChI=1S/C25H27FN6O3.C20H19FN6O.2ClH/c1-25(2,3)35-24(33)31-12-9-18(10-13-31)28-22-27-11-8-19(29-22)21-20(16-4-6-17(26)7-5-16)30-23-32(21)14-15-34-23;21-14-3-1-13(2-4-14)17-18(27-11-12-28-20(27)26-17)16-7-10-23-19(25-16)24-15-5-8-22-9-6-15;;/h4-8,11,14-15,18H,9-10,12-13H2,1-3H3,(H,27,28,29);1-4,7,10-12,15,22H,5-6,8-9H2,(H,23,24,25);2*1H
• InChIKey: SQIKLEDFGMAPLH-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 182.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.86
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride;hydrochloride?

The IUPAC name of tert-butyl 4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride;hydrochloride (CID 158891309) is tert-butyl 4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride;hydrochloride.

What is the SMILES notation for tert-butyl 4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride;hydrochloride?

The canonical SMILES for tert-butyl 4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride;hydrochloride is CC(C)(C)OC(=O)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)CC1.Cl.Fc1ccc(-c2nc3occn3c2-c2ccnc(NC3CC[NH2+]CC3)n2)cc1.[Cl-].

What is the InChIKey of tert-butyl 4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride;hydrochloride?

The InChIKey is SQIKLEDFGMAPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3.C20H19FN6O.2ClH/c1-25(2,3)35-24(33)31-12-9-18(10-13-31)28-22-27-11-8-19(29-22)21-20(16-4-6-17(26)7-5-16)30-23-32(21)14-15-34-23;21-14-3-1-13(2-4-14)17-18(27-11-12-28-20(27)26-17)16-7-10-23-19(25-16)24-15-5-8-22-9-6-15;;/h4-8,11,14-15,18H,9-10,12-13H2,1-3H3,(H,27,28,29);1-4,7,10-12,15,22H,5-6,8-9H2,(H,23,24,25);2*1H.

What are the key properties of tert-butyl 4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride;hydrochloride?

tert-butyl 4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride;hydrochloride has a molecular weight of 929.86 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride;hydrochloride is sourced from PubChem (CID 158891309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).