[(3S,5R)-1-[2-[6-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane

C20H24F2N6O2S — CID 139344571

IUPAC[(3S,5R)-1-[2-[6-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@@H]1C[C@H](N=S(C)(C)=O)CN(c2ccnc(-c3cnc4ccc(OC(F)F)cn34)n2)C1
InChIInChI=1S/C20H24F2N6O2S/c1-13-8-14(26-31(2,3)29)11-27(10-13)18-6-7-23-19(25-18)16-9-24-17-5-4-15(12-28(16)17)30-20(21)22/h4-7,9,12-14,20H,8,10-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyVBOCOJCZOTTWKJ-KGLIPLIRSA-N
MW450.52 g/mol
LogP3.34
Rot. Bonds5

About [(3S,5R)-1-[2-[6-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane

[(3S,5R)-1-[2-[6-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 139344571) has the molecular formula C20H24F2N6O2S and a molecular weight of 450.52 g/mol. Its IUPAC name is [(3S,5R)-1-[2-[6-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[(3S,5R)-1-[2-[6-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID139344571
Molecular FormulaC20H24F2N6O2S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC Name[(3S,5R)-1-[2-[6-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@@H]1C[C@H](N=S(C)(C)=O)CN(c2ccnc(-c3cnc4ccc(OC(F)F)cn34)n2)C1
InChIInChI=1S/C20H24F2N6O2S/c1-13-8-14(26-31(2,3)29)11-27(10-13)18-6-7-23-19(25-18)16-9-24-17-5-4-15(12-28(16)17)30-20(21)22/h4-7,9,12-14,20H,8,10-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyVBOCOJCZOTTWKJ-KGLIPLIRSA-N
XLogP3.34
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(6-(difluorometh-oxy)imidazo[1,2-a]-pyridin-3-yl)-N-((3S, 4S)-4-fluoropyrrolidin-3-yl)pyridin-2-amine
CID 163603259
N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)pyridin-2-amine
CID 163752818
6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-N-piperidin-4-ylpyridin-2-amine
CID 25169380
N-(azetidin-3-yl)-6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)pyridin-2-amine
CID 44449126
US9518055, Example 18
CID 71535106
N-(6-(6-(difluorometh-oxy)imidazo[1,2-a]-pyridin-3-yl)pyridin-2-yl)-2-azaspiro[3.4]-octan-6-amine
CID 163902302
N-((3S,4S)-4-fluoro-pyrrolidin-3-yl)-6-(6-(trifluoromethoxy)-imidazo[1,2-a]pyridin-3-yl)pyridin-2-amine
CID 164099017
6-(6-(difluorometh-oxy)imidazo[1,2-a]-pyridin-3-yl)-N-((3R,4S)-4-(difluoro-methyl)pyrrolidin-3-yl)pyridin-2-amine
CID 166961652
N-(6-(6-(difluorometh-oxy)imidazo[1,2-a]-pyridin-3-yl)pyridin-2-yl)-2-azaspiro[3.3]-heptan-6-amine
CID 169074483
6-(6-(difluorometh-oxy)imidazo[1,2-a]-pyridin-3-yl)-N-((3S,4S)-4-methoxy-pyrrolidin-3-yl)-pyridin-2-amine
CID 169074495
2-[4-(2-Methoxyphenyl)piperazin-1-ylmethyl]-6-methyl-8-morpholinoimidazo[1,2-a]pyridine
CID 11633170
3-{[4-(2-Methoxyphenyl)piperazin-1-yl]methyl}-5,7-dimethylimidazo[1,2-c]pyrimidine
CID 45272580

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1-[2-[6-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [(3S,5R)-1-[2-[6-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane (CID 139344571) is [(3S,5R)-1-[2-[6-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [(3S,5R)-1-[2-[6-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [(3S,5R)-1-[2-[6-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane is C[C@@H]1C[C@H](N=S(C)(C)=O)CN(c2ccnc(-c3cnc4ccc(OC(F)F)cn34)n2)C1.
What is the InChIKey of [(3S,5R)-1-[2-[6-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is VBOCOJCZOTTWKJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H24F2N6O2S/c1-13-8-14(26-31(2,3)29)11-27(10-13)18-6-7-23-19(25-18)16-9-24-17-5-4-15(12-28(16)17)30-20(21)22/h4-7,9,12-14,20H,8,10-11H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of [(3S,5R)-1-[2-[6-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane?
[(3S,5R)-1-[2-[6-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 450.52 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-1-[2-[6-(difluoromethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 139344571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).