tert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H26N4O3 — CID 171945523

IUPACtert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)c1cnc3ncccn13)C2
InChIInChI=1S/C20H26N4O3/c1-20(2,3)27-19(26)24-14-6-4-7-15(24)11-13(10-14)17(25)16-12-22-18-21-8-5-9-23(16)18/h5,8-9,12-15H,4,6-7,10-11H2,1-3H3
InChIKeyYOYJTAMFKWDKSY-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171945523) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171945523
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Nametert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)c1cnc3ncccn13)C2
InChIInChI=1S/C20H26N4O3/c1-20(2,3)27-19(26)24-14-6-4-7-15(24)11-13(10-14)17(25)16-12-22-18-21-8-5-9-23(16)18/h5,8-9,12-15H,4,6-7,10-11H2,1-3H3
InChIKeyYOYJTAMFKWDKSY-UHFFFAOYSA-N
XLogP3.48
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

2-Butyl-1-imidazo[1,2-a]pyrimidin-3-ylhexan-1-one
CID 154612485
(1R,2S,8S,11R,16S)-18-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-8-isopropyl-11-methyl-7,14,18-triazatricyclo[14.3.1.0~2,14~]icosane-6,13-dione
CID 154821533
(1S,2S,8S,11R,16S)-18-(imidazo[1,2-a]pyrimidine-2-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335109
Tert-butyl 3-(3-methylimidazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937515
8-Azabicyclo[3.2.1]octan-3-yl(imidazo[1,2-a]pyrimidin-3-yl)methanone
CID 171945510
Imidazo[1,2-a]pyrimidin-3-yl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 171945511
Tert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945512
9-Azabicyclo[3.3.1]nonan-3-yl(imidazo[1,2-a]pyrimidin-3-yl)methanone
CID 171945520
Imidazo[1,2-a]pyrimidin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945521
Imidazo[1,2-a]pyrimidin-3-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945526
Imidazo[1,2-a]pyrimidin-3-yl-(9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945527
Imidazo[1,2-a]pyrimidin-3-yl-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171945530

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171945523) is tert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)c1cnc3ncccn13)C2.
What is the InChIKey of tert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YOYJTAMFKWDKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-20(2,3)27-19(26)24-14-6-4-7-15(24)11-13(10-14)17(25)16-12-22-18-21-8-5-9-23(16)18/h5,8-9,12-15H,4,6-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171945523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).