N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide

C26H26FN5O5S — CID 22255386

IUPACN-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide
SMILESCC1(CNS(C)(=O)=O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Oc4ccccc4)n3)[nH]2)OC1
InChIInChI=1S/C26H26FN5O5S/c1-26(14-29-38(2,33)34)15-35-24(36-16-26)23-31-21(17-8-10-18(27)11-9-17)22(32-23)20-12-13-28-25(30-20)37-19-6-4-3-5-7-19/h3-13,24,29H,14-16H2,1-2H3,(H,31,32)
InChIKeyKOTMWNBWUIFRBL-UHFFFAOYSA-N
MW539.59 g/mol
LogP4.07
Rot. Bonds8

About N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide

N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide (PubChem CID 22255386) has the molecular formula C26H26FN5O5S and a molecular weight of 539.59 g/mol. Its IUPAC name is N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide
PubChem CID22255386
Molecular FormulaC26H26FN5O5S
Molecular Weight539.59 g/mol
Exact Mass539.16
IUPAC NameN-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide
SMILESCC1(CNS(C)(=O)=O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Oc4ccccc4)n3)[nH]2)OC1
InChIInChI=1S/C26H26FN5O5S/c1-26(14-29-38(2,33)34)15-35-24(36-16-26)23-31-21(17-8-10-18(27)11-9-17)22(32-23)20-12-13-28-25(30-20)37-19-6-4-3-5-7-19/h3-13,24,29H,14-16H2,1-2H3,(H,31,32)
InChIKeyKOTMWNBWUIFRBL-UHFFFAOYSA-N
XLogP4.07
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide
CID 22254921
N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide
CID 22255609
N-[[2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide
CID 22254694
N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide
CID 22255141
2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide
CID 54172649
4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]cyclohexan-1-ol
CID 69102308
2-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine
CID 22255545
[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol
CID 22254941
N-[[2-[4-(4-fluorophenyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide
CID 22255047
N-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide
CID 22254828
2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine
CID 22254934
N-[[2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide
CID 22255088

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide (CID 22255386) is N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide is CC1(CNS(C)(=O)=O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Oc4ccccc4)n3)[nH]2)OC1.
What is the InChIKey of N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide?
The InChIKey is KOTMWNBWUIFRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O5S/c1-26(14-29-38(2,33)34)15-35-24(36-16-26)23-31-21(17-8-10-18(27)11-9-17)22(32-23)20-12-13-28-25(30-20)37-19-6-4-3-5-7-19/h3-13,24,29H,14-16H2,1-2H3,(H,31,32).
What are the key properties of N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide?
N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide has a molecular weight of 539.59 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide is sourced from PubChem (CID 22255386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).