tert-butyl (3R)-3-[[6-chloro-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate

C21H23ClF2N6O2 — CID 86692712

IUPACtert-butyl (3R)-3-[[6-chloro-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(-c3cnc4ccc(F)cn34)nc(Cl)c2F)C1
InChIInChI=1S/C21H23ClF2N6O2/c1-21(2,3)32-20(31)29-8-4-5-13(11-29)26-19-16(24)17(22)27-18(28-19)14-9-25-15-7-6-12(23)10-30(14)15/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,26,27,28)/t13-/m1/s1
InChIKeyRJVKKWBDIWGJRA-CYBMUJFWSA-N
MW464.90 g/mol
LogP4.53
Rot. Bonds3

About tert-butyl (3R)-3-[[6-chloro-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[6-chloro-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 86692712) has the molecular formula C21H23ClF2N6O2 and a molecular weight of 464.90 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-chloro-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[6-chloro-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID86692712
Molecular FormulaC21H23ClF2N6O2
Molecular Weight464.90 g/mol
Exact Mass464.15
IUPAC Nametert-butyl (3R)-3-[[6-chloro-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(-c3cnc4ccc(F)cn34)nc(Cl)c2F)C1
InChIInChI=1S/C21H23ClF2N6O2/c1-21(2,3)32-20(31)29-8-4-5-13(11-29)26-19-16(24)17(22)27-18(28-19)14-9-25-15-7-6-12(23)10-30(14)15/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,26,27,28)/t13-/m1/s1
InChIKeyRJVKKWBDIWGJRA-CYBMUJFWSA-N
XLogP4.53
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[[6-chloro-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-chloro-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[6-chloro-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 86692712) is tert-butyl (3R)-3-[[6-chloro-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[6-chloro-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[6-chloro-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(-c3cnc4ccc(F)cn34)nc(Cl)c2F)C1.
What is the InChIKey of tert-butyl (3R)-3-[[6-chloro-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is RJVKKWBDIWGJRA-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23ClF2N6O2/c1-21(2,3)32-20(31)29-8-4-5-13(11-29)26-19-16(24)17(22)27-18(28-19)14-9-25-15-7-6-12(23)10-30(14)15/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,26,27,28)/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[6-chloro-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[6-chloro-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 464.90 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[6-chloro-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86692712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).