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

C26H29FN6O2S — CID 58541649

IUPACtert-butyl 3-[[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)C1
InChIInChI=1S/C26H29FN6O2S/c1-26(2,3)35-25(34)32-12-4-5-17(16-32)15-29-23-28-11-10-20(30-23)22-21(18-6-8-19(27)9-7-18)31-24-33(22)13-14-36-24/h6-11,13-14,17H,4-5,12,15-16H2,1-3H3,(H,28,29,30)
InChIKeyIKIILYOPAWJLIU-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.72
Rot. Bonds5

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

tert-butyl 3-[[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 58541649) has the molecular formula C26H29FN6O2S and a molecular weight of 508.62 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]methyl]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]methyl]piperidine-1-carboxylate
PubChem CID58541649
Molecular FormulaC26H29FN6O2S
Molecular Weight508.62 g/mol
Exact Mass508.21
IUPAC Nametert-butyl 3-[[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)C1
InChIInChI=1S/C26H29FN6O2S/c1-26(2,3)35-25(34)32-12-4-5-17(16-32)15-29-23-28-11-10-20(30-23)22-21(18-6-8-19(27)9-7-18)31-24-33(22)13-14-36-24/h6-11,13-14,17H,4-5,12,15-16H2,1-3H3,(H,28,29,30)
InChIKeyIKIILYOPAWJLIU-UHFFFAOYSA-N
XLogP5.72
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.72
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]methyl]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]methyl]piperidine-1-carboxylate (CID 58541649) is tert-butyl 3-[[[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 3-[[[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 3-[[[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)N1CCCC(CNc2nccc(-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]methyl]piperidine-1-carboxylate?
The InChIKey is IKIILYOPAWJLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2S/c1-26(2,3)35-25(34)32-12-4-5-17(16-32)15-29-23-28-11-10-20(30-23)22-21(18-6-8-19(27)9-7-18)31-24-33(22)13-14-36-24/h6-11,13-14,17H,4-5,12,15-16H2,1-3H3,(H,28,29,30).
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]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[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 3-[[[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 58541649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).