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

C25H31F2N7O3 — CID 67255746

IUPACtert-butyl 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nc(-c3cnc4ccc(F)cn34)nc(N3CCOCC3)c2F)C1
InChIInChI=1S/C25H31F2N7O3/c1-25(2,3)37-24(35)33-8-4-5-17(15-33)29-22-20(27)23(32-9-11-36-12-10-32)31-21(30-22)18-13-28-19-7-6-16(26)14-34(18)19/h6-7,13-14,17H,4-5,8-12,15H2,1-3H3,(H,29,30,31)
InChIKeyUVAKLCXMAYRMCS-UHFFFAOYSA-N
MW515.57 g/mol
LogP3.72
Rot. Bonds4

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

tert-butyl 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 67255746) has the molecular formula C25H31F2N7O3 and a molecular weight of 515.57 g/mol. Its IUPAC name is tert-butyl 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID67255746
Molecular FormulaC25H31F2N7O3
Molecular Weight515.57 g/mol
Exact Mass515.25
IUPAC Nametert-butyl 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nc(-c3cnc4ccc(F)cn34)nc(N3CCOCC3)c2F)C1
InChIInChI=1S/C25H31F2N7O3/c1-25(2,3)37-24(35)33-8-4-5-17(15-33)29-22-20(27)23(32-9-11-36-12-10-32)31-21(30-22)18-13-28-19-7-6-16(26)14-34(18)19/h6-7,13-14,17H,4-5,8-12,15H2,1-3H3,(H,29,30,31)
InChIKeyUVAKLCXMAYRMCS-UHFFFAOYSA-N
XLogP3.72
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 67255746) is tert-butyl 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2nc(-c3cnc4ccc(F)cn34)nc(N3CCOCC3)c2F)C1.
What is the InChIKey of tert-butyl 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is UVAKLCXMAYRMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N7O3/c1-25(2,3)37-24(35)33-8-4-5-17(15-33)29-22-20(27)23(32-9-11-36-12-10-32)31-21(30-22)18-13-28-19-7-6-16(26)14-34(18)19/h6-7,13-14,17H,4-5,8-12,15H2,1-3H3,(H,29,30,31).
What are the key properties of tert-butyl 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67255746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).