N-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium

C36H27F2N11O4S — CID 162149593

IUPACN-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium
SMILESCS(=O)(=O)c1nccc(-c2c(-c3ccc(F)cc3)nc3c[n+]([O-])ccn23)n1.[O-][n+]1ccn2c(-c3ccnc(NC4CC4)n3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C19H15FN6O.C17H12FN5O3S/c20-13-3-1-12(2-4-13)17-18(26-10-9-25(27)11-16(26)24-17)15-7-8-21-19(23-15)22-14-5-6-14;1-27(25,26)17-19-7-6-13(20-17)16-15(11-2-4-12(18)5-3-11)21-14-10-22(24)8-9-23(14)16/h1-4,7-11,14H,5-6H2,(H,21,22,23);2-10H,1H3
InChIKeyZLABVLOESJRXSH-UHFFFAOYSA-N
MW747.75 g/mol
LogP4.44
Rot. Bonds7

About N-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium

N-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium (PubChem CID 162149593) has the molecular formula C36H27F2N11O4S and a molecular weight of 747.75 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium.

Molecular Properties

Compound NameN-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium
PubChem CID162149593
Molecular FormulaC36H27F2N11O4S
Molecular Weight747.75 g/mol
Exact Mass747.19
IUPAC NameN-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium
SMILESCS(=O)(=O)c1nccc(-c2c(-c3ccc(F)cc3)nc3c[n+]([O-])ccn23)n1.[O-][n+]1ccn2c(-c3ccnc(NC4CC4)n3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C19H15FN6O.C17H12FN5O3S/c20-13-3-1-12(2-4-13)17-18(26-10-9-25(27)11-16(26)24-17)15-7-8-21-19(23-15)22-14-5-6-14;1-27(25,26)17-19-7-6-13(20-17)16-15(11-2-4-12(18)5-3-11)21-14-10-22(24)8-9-23(14)16/h1-4,7-11,14H,5-6H2,(H,21,22,23);2-10H,1H3
InChIKeyZLABVLOESJRXSH-UHFFFAOYSA-N
XLogP4.44
TPSA186.21 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.75
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium with MolForge

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Related Compounds

2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium
CID 58869534
3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium
CID 58869541
2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazo[1,2-a]pyrazine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)imidazo[1,2-a]pyrazine
CID 159993594
(1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 58541735
4-[2-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-yl]-N-piperidin-4-ylpyrimidin-2-amine
CID 143422530
4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-methylpiperidin-3-yl]pyrimidin-2-amine
CID 143567388
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 57433727
N-[(3R)-1-(3,5-dichlorophenyl)sulfonylpiperidin-3-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine
CID 57463107
4-[7-[(cyclopropylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-methylpyrimidin-2-amine
CID 58824293
2-(4-fluorophenyl)-6,8-dimethyl-3-(2-methylsulfonylpyrimidin-4-yl)imidazo[1,2-a]pyrazine
CID 68676687
N-[1-[1-(4-fluoroanilino)ethenyl]piperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine
CID 143219831
2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 58541830

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium?
The IUPAC name of N-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium (CID 162149593) is N-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium.
What is the SMILES notation for N-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium?
The canonical SMILES for N-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium is CS(=O)(=O)c1nccc(-c2c(-c3ccc(F)cc3)nc3c[n+]([O-])ccn23)n1.[O-][n+]1ccn2c(-c3ccnc(NC4CC4)n3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of N-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium?
The InChIKey is ZLABVLOESJRXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O.C17H12FN5O3S/c20-13-3-1-12(2-4-13)17-18(26-10-9-25(27)11-16(26)24-17)15-7-8-21-19(23-15)22-14-5-6-14;1-27(25,26)17-19-7-6-13(20-17)16-15(11-2-4-12(18)5-3-11)21-14-10-22(24)8-9-23(14)16/h1-4,7-11,14H,5-6H2,(H,21,22,23);2-10H,1H3.
What are the key properties of N-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium?
N-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium has a molecular weight of 747.75 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium is sourced from PubChem (CID 162149593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).