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

C26H27N7O2S — CID 57463075

IUPACtert-butyl (3R)-3-[[4-[6-(3-cyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2nccc(-c3c(-c4cccc(C#N)c4)nc4sccn34)n2)C1
InChIInChI=1S/C26H27N7O2S/c1-26(2,3)35-25(34)32-11-5-8-19(16-32)29-23-28-10-9-20(30-23)22-21(31-24-33(22)12-13-36-24)18-7-4-6-17(14-18)15-27/h4,6-7,9-10,12-14,19H,5,8,11,16H2,1-3H3,(H,28,29,30)/t19-/m1/s1
InChIKeyPCCLKNQSLXMWOE-LJQANCHMSA-N
MW501.62 g/mol
LogP5.20
Rot. Bonds4

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

tert-butyl (3R)-3-[[4-[6-(3-cyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 57463075) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[6-(3-cyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-[6-(3-cyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID57463075
Molecular FormulaC26H27N7O2S
Molecular Weight501.62 g/mol
Exact Mass501.19
IUPAC Nametert-butyl (3R)-3-[[4-[6-(3-cyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2nccc(-c3c(-c4cccc(C#N)c4)nc4sccn34)n2)C1
InChIInChI=1S/C26H27N7O2S/c1-26(2,3)35-25(34)32-11-5-8-19(16-32)29-23-28-10-9-20(30-23)22-21(31-24-33(22)12-13-36-24)18-7-4-6-17(14-18)15-27/h4,6-7,9-10,12-14,19H,5,8,11,16H2,1-3H3,(H,28,29,30)/t19-/m1/s1
InChIKeyPCCLKNQSLXMWOE-LJQANCHMSA-N
XLogP5.20
TPSA108.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[6-(3-cyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-[6-(3-cyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 57463075) is tert-butyl (3R)-3-[[4-[6-(3-cyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-[6-(3-cyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-[6-(3-cyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nccc(-c3c(-c4cccc(C#N)c4)nc4sccn34)n2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[4-[6-(3-cyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is PCCLKNQSLXMWOE-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-26(2,3)35-25(34)32-11-5-8-19(16-32)29-23-28-10-9-20(30-23)22-21(31-24-33(22)12-13-36-24)18-7-4-6-17(14-18)15-27/h4,6-7,9-10,12-14,19H,5,8,11,16H2,1-3H3,(H,28,29,30)/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-[6-(3-cyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[4-[6-(3-cyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 501.62 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-[6-(3-cyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 57463075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).