[(3S,5R)-1-[2-(6-cyclopropyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane

C22H27FN6OS — CID 139350665

IUPAC[(3S,5R)-1-[2-(6-cyclopropyl-7-fluoroimidazo[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(-c3cnc4cc(F)c(C5CC5)cn34)n2)C1
InChIInChI=1S/C22H27FN6OS/c1-14-8-16(27-31(2,3)30)12-28(11-14)20-6-7-24-22(26-20)19-10-25-21-9-18(23)17(13-29(19)21)15-4-5-15/h6-7,9-10,13-16H,4-5,8,11-12H2,1-3H3/t14-,16+/m1/s1
InChIKeyXOGWDGNQQUEQLC-ZBFHGGJFSA-N
MW442.56 g/mol
LogP3.75
Rot. Bonds4

About [(3S,5R)-1-[2-(6-cyclopropyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane

[(3S,5R)-1-[2-(6-cyclopropyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 139350665) has the molecular formula C22H27FN6OS and a molecular weight of 442.56 g/mol. Its IUPAC name is [(3S,5R)-1-[2-(6-cyclopropyl-7-fluoroimidazo[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-cyclopropyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID139350665
Molecular FormulaC22H27FN6OS
Molecular Weight442.56 g/mol
Exact Mass442.20
IUPAC Name[(3S,5R)-1-[2-(6-cyclopropyl-7-fluoroimidazo[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(-c3cnc4cc(F)c(C5CC5)cn34)n2)C1
InChIInChI=1S/C22H27FN6OS/c1-14-8-16(27-31(2,3)30)12-28(11-14)20-6-7-24-22(26-20)19-10-25-21-9-18(23)17(13-29(19)21)15-4-5-15/h6-7,9-10,13-16H,4-5,8,11-12H2,1-3H3/t14-,16+/m1/s1
InChIKeyXOGWDGNQQUEQLC-ZBFHGGJFSA-N
XLogP3.75
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide
CID 139344353
[(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane
CID 160562254
dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane
CID 148757797
1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-2,5-dimethylpiperidine-3-carboxamide;(3S)-1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperidine-3-carboxamide;[1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane;1-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-2,5-dimethylpiperidine-3-carboxamide
CID 158928703
(2R,3S)-4-[2-(6-cyclopropyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide
CID 139344854
dimethyl-[(3S,5R)-5-(3-methylpyrazolidin-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-oxo-λ6-sulfane
CID 155922302
(3R,5R)-1-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-methylpiperidin-3-amine
CID 139344427
(2R,6S)-4-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)morpholine
CID 139344284
1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-2,5-dimethylpiperidine-3-carboxamide
CID 139356979
6-(difluoromethyl)-3-[4-(3-methylazepan-1-yl)pyrimidin-2-yl]imidazo[1,2-a]pyrazine
CID 153331406
6-(difluoromethyl)-3-[4-[2-(2-methylsulfonylethyl)-1,4-diazabicyclo[4.1.0]heptan-4-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine
CID 139359686
(3R,5S)-5-(5-methyl-1H-pyrazol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-ol
CID 139344554

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1-[2-(6-cyclopropyl-7-fluoroimidazo[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-cyclopropyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane (CID 139350665) is [(3S,5R)-1-[2-(6-cyclopropyl-7-fluoroimidazo[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-cyclopropyl-7-fluoroimidazo[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-cyclopropyl-7-fluoroimidazo[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(-c3cnc4cc(F)c(C5CC5)cn34)n2)C1.
What is the InChIKey of [(3S,5R)-1-[2-(6-cyclopropyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is XOGWDGNQQUEQLC-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H27FN6OS/c1-14-8-16(27-31(2,3)30)12-28(11-14)20-6-7-24-22(26-20)19-10-25-21-9-18(23)17(13-29(19)21)15-4-5-15/h6-7,9-10,13-16H,4-5,8,11-12H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of [(3S,5R)-1-[2-(6-cyclopropyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane?
[(3S,5R)-1-[2-(6-cyclopropyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 442.56 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-1-[2-(6-cyclopropyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 139350665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).