tert-butyl 4-[[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate

C26H29FN6O2S — CID 58541845

About tert-butyl 4-[[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 58541845) has the molecular formula C26H29FN6O2S and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl 4-[[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 58541845
• Molecular Formula: C26H29FN6O2S
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.21
• IUPAC Name: tert-butyl 4-[[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)CC1
• InChI: InChI=1S/C26H29FN6O2S/c1-26(2,3)35-25(34)32-12-9-17(10-13-32)16-29-23-28-11-8-20(30-23)22-21(18-4-6-19(27)7-5-18)31-24-33(22)14-15-36-24/h4-8,11,14-15,17H,9-10,12-13,16H2,1-3H3,(H,28,29,30)
• InChIKey: VIRXFHTWSDJNCX-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate (CID 58541845) is tert-butyl 4-[[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)CC1.

What is the InChIKey of tert-butyl 4-[[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is VIRXFHTWSDJNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2S/c1-26(2,3)35-25(34)32-12-9-17(10-13-32)16-29-23-28-11-8-20(30-23)22-21(18-4-6-19(27)7-5-18)31-24-33(22)14-15-36-24/h4-8,11,14-15,17H,9-10,12-13,16H2,1-3H3,(H,28,29,30).

What are the key properties of tert-butyl 4-[[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58541845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).