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

C45H45ClF4N12O4 — CID 161037088

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

tert-butyl 4-[[4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride (PubChem CID 161037088) has the molecular formula C45H45ClF4N12O4 and a molecular weight of 929.38 g/mol. Its IUPAC name is tert-butyl 4-[[4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride
• PubChem CID: 161037088
• Molecular Formula: C45H45ClF4N12O4
• Molecular Weight: 929.38 g/mol
• Exact Mass: 928.33
• IUPAC Name: tert-butyl 4-[[4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4F)nc4occn34)n2)CC1.Fc1ccc(-c2nc3occn3c2-c2ccnc(NC3CC[NH2+]CC3)n2)c(F)c1.[Cl-]
• InChI: InChI=1S/C25H26F2N6O3.C20H18F2N6O.ClH/c1-25(2,3)36-24(34)32-10-7-16(8-11-32)29-22-28-9-6-19(30-22)21-20(31-23-33(21)12-13-35-23)17-5-4-15(26)14-18(17)27;21-12-1-2-14(15(22)11-12)17-18(28-9-10-29-20(28)27-17)16-5-8-24-19(26-16)25-13-3-6-23-7-4-13;/h4-6,9,12-14,16H,7-8,10-11H2,1-3H3,(H,28,29,30);1-2,5,8-11,13,23H,3-4,6-7H2,(H,24,25,26);1H
• InChIKey: GAWGYTQGKQHSRZ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 182.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.38
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride (CID 161037088) is tert-butyl 4-[[4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride.

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

The canonical SMILES for tert-butyl 4-[[4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride is CC(C)(C)OC(=O)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4F)nc4occn34)n2)CC1.Fc1ccc(-c2nc3occn3c2-c2ccnc(NC3CC[NH2+]CC3)n2)c(F)c1.[Cl-].

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

The InChIKey is GAWGYTQGKQHSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O3.C20H18F2N6O.ClH/c1-25(2,3)36-24(34)32-10-7-16(8-11-32)29-22-28-9-6-19(30-22)21-20(31-23-33(21)12-13-35-23)17-5-4-15(26)14-18(17)27;21-12-1-2-14(15(22)11-12)17-18(28-9-10-29-20(28)27-17)16-5-8-24-19(26-16)25-13-3-6-23-7-4-13;/h4-6,9,12-14,16H,7-8,10-11H2,1-3H3,(H,28,29,30);1-2,5,8-11,13,23H,3-4,6-7H2,(H,24,25,26);1H.

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

tert-butyl 4-[[4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride has a molecular weight of 929.38 g/mol, XLogP of 4.61, 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-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride is sourced from PubChem (CID 161037088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).