tert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate

C24H27FN6O3S — CID 170553818

IUPACtert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate
SMILESCc1cn2nc(-c3cc(=O)n4cc([C@@H]5CCN(C(=O)OC(C)(C)C)C[C@H]5F)sc4n3)cc(C)c2n1
InChIInChI=1S/C24H27FN6O3S/c1-13-8-18(28-31-10-14(2)26-21(13)31)17-9-20(32)30-12-19(35-22(30)27-17)15-6-7-29(11-16(15)25)23(33)34-24(3,4)5/h8-10,12,15-16H,6-7,11H2,1-5H3/t15-,16-/m1/s1
InChIKeyKFIUEWOFBMGDPF-HZPDHXFCSA-N
MW498.58 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 170553818) has the molecular formula C24H27FN6O3S and a molecular weight of 498.58 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID170553818
Molecular FormulaC24H27FN6O3S
Molecular Weight498.58 g/mol
Exact Mass498.18
IUPAC Nametert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate
SMILESCc1cn2nc(-c3cc(=O)n4cc([C@@H]5CCN(C(=O)OC(C)(C)C)C[C@H]5F)sc4n3)cc(C)c2n1
InChIInChI=1S/C24H27FN6O3S/c1-13-8-18(28-31-10-14(2)26-21(13)31)17-9-20(32)30-12-19(35-22(30)27-17)15-6-7-29(11-16(15)25)23(33)34-24(3,4)5/h8-10,12,15-16H,6-7,11H2,1-5H3/t15-,16-/m1/s1
InChIKeyKFIUEWOFBMGDPF-HZPDHXFCSA-N
XLogP4.15
TPSA94.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 165126312
tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate
CID 162432935
tert-butyl 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrazolo[3,4-c]pyridin-2-yl]piperidine-1-carboxylate
CID 168902565
tert-butyl 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]piperidine-1-carboxylate
CID 169082139
tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoroindazol-2-yl]piperidine-1-carboxylate
CID 170340755
tert-butyl 4-[[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 153383138
tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate
CID 170340867
tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate
CID 178042227
(3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid
CID 174166780
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
tert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate
CID 168978654
7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 170553646

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate (CID 170553818) is tert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate is Cc1cn2nc(-c3cc(=O)n4cc([C@@H]5CCN(C(=O)OC(C)(C)C)C[C@H]5F)sc4n3)cc(C)c2n1.
What is the InChIKey of tert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is KFIUEWOFBMGDPF-HZPDHXFCSA-N. The full InChI is InChI=1S/C24H27FN6O3S/c1-13-8-18(28-31-10-14(2)26-21(13)31)17-9-20(32)30-12-19(35-22(30)27-17)15-6-7-29(11-16(15)25)23(33)34-24(3,4)5/h8-10,12,15-16H,6-7,11H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 170553818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).