tert-butyl 1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate

C20H24N6O4 — CID 118598736

IUPACtert-butyl 1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(C1)NC(=O)c1ccc(Nc3ccncn3)c(=O)n12
InChIInChI=1S/C20H24N6O4/c1-19(2,3)30-18(29)25-10-4-8-20(11-25)24-16(27)14-6-5-13(17(28)26(14)20)23-15-7-9-21-12-22-15/h5-7,9,12H,4,8,10-11H2,1-3H3,(H,24,27)(H,21,22,23)
InChIKeyXPWKCZAAGOHOKA-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.81
Rot. Bonds2

About tert-butyl 1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate

tert-butyl 1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate (PubChem CID 118598736) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is tert-butyl 1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate
PubChem CID118598736
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Nametert-butyl 1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(C1)NC(=O)c1ccc(Nc3ccncn3)c(=O)n12
InChIInChI=1S/C20H24N6O4/c1-19(2,3)30-18(29)25-10-4-8-20(11-25)24-16(27)14-6-5-13(17(28)26(14)20)23-15-7-9-21-12-22-15/h5-7,9,12H,4,8,10-11H2,1-3H3,(H,24,27)(H,21,22,23)
InChIKeyXPWKCZAAGOHOKA-UHFFFAOYSA-N
XLogP1.81
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate (CID 118598736) is tert-butyl 1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCCC2(C1)NC(=O)c1ccc(Nc3ccncn3)c(=O)n12.
What is the InChIKey of tert-butyl 1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate?
The InChIKey is XPWKCZAAGOHOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-19(2,3)30-18(29)25-10-4-8-20(11-25)24-16(27)14-6-5-13(17(28)26(14)20)23-15-7-9-21-12-22-15/h5-7,9,12H,4,8,10-11H2,1-3H3,(H,24,27)(H,21,22,23).
What are the key properties of tert-butyl 1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate?
tert-butyl 1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate is sourced from PubChem (CID 118598736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).