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

C25H27FN6O2S — CID 58541673

IUPACtert-butyl 3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)C1
InChIInChI=1S/C25H27FN6O2S/c1-25(2,3)34-24(33)31-12-4-5-18(15-31)28-22-27-11-10-19(29-22)21-20(16-6-8-17(26)9-7-16)30-23-32(21)13-14-35-23/h6-11,13-14,18H,4-5,12,15H2,1-3H3,(H,27,28,29)
InChIKeyFATLWLZNLJVOBR-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.47
Rot. Bonds4

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

tert-butyl 3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 58541673) has the molecular formula C25H27FN6O2S and a molecular weight of 494.60 g/mol. Its IUPAC name is tert-butyl 3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID58541673
Molecular FormulaC25H27FN6O2S
Molecular Weight494.60 g/mol
Exact Mass494.19
IUPAC Nametert-butyl 3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)C1
InChIInChI=1S/C25H27FN6O2S/c1-25(2,3)34-24(33)31-12-4-5-18(15-31)28-22-27-11-10-19(29-22)21-20(16-6-8-17(26)9-7-16)30-23-32(21)13-14-35-23/h6-11,13-14,18H,4-5,12,15H2,1-3H3,(H,27,28,29)
InChIKeyFATLWLZNLJVOBR-UHFFFAOYSA-N
XLogP5.47
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 58541673) is tert-butyl 3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)C1.
What is the InChIKey of tert-butyl 3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is FATLWLZNLJVOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2S/c1-25(2,3)34-24(33)31-12-4-5-18(15-31)28-22-27-11-10-19(29-22)21-20(16-6-8-17(26)9-7-16)30-23-32(21)13-14-35-23/h6-11,13-14,18H,4-5,12,15H2,1-3H3,(H,27,28,29).
What are the key properties of tert-butyl 3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58541673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).