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

C21H24ClFN6O2 — CID 77253285

IUPACtert-butyl 3-[[5-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2Cl)C1
InChIInChI=1S/C21H24ClFN6O2/c1-21(2,3)31-20(30)28-8-4-5-14(12-28)26-18-15(22)9-25-19(27-18)16-10-24-17-7-6-13(23)11-29(16)17/h6-7,9-11,14H,4-5,8,12H2,1-3H3,(H,25,26,27)
InChIKeyCYOVBCBWUPHGFR-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.40
Rot. Bonds3

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

tert-butyl 3-[[5-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 77253285) has the molecular formula C21H24ClFN6O2 and a molecular weight of 446.91 g/mol. Its IUPAC name is tert-butyl 3-[[5-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID77253285
Molecular FormulaC21H24ClFN6O2
Molecular Weight446.91 g/mol
Exact Mass446.16
IUPAC Nametert-butyl 3-[[5-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2Cl)C1
InChIInChI=1S/C21H24ClFN6O2/c1-21(2,3)31-20(30)28-8-4-5-14(12-28)26-18-15(22)9-25-19(27-18)16-10-24-17-7-6-13(23)11-29(16)17/h6-7,9-11,14H,4-5,8,12H2,1-3H3,(H,25,26,27)
InChIKeyCYOVBCBWUPHGFR-UHFFFAOYSA-N
XLogP4.40
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 77253285) is tert-butyl 3-[[5-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2Cl)C1.
What is the InChIKey of tert-butyl 3-[[5-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is CYOVBCBWUPHGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6O2/c1-21(2,3)31-20(30)28-8-4-5-14(12-28)26-18-15(22)9-25-19(27-18)16-10-24-17-7-6-13(23)11-29(16)17/h6-7,9-11,14H,4-5,8,12H2,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl 3-[[5-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[5-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 446.91 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 77253285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).