2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide

C25H29FN6O5 — CID 174554246

IUPAC2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide
SMILESCC1(C(=O)O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)OC1.CN(C)C=O
InChIInChI=1S/C22H22FN5O4.C3H7NO/c1-22(20(29)30)10-31-19(32-11-22)18-27-16(12-2-4-13(23)5-3-12)17(28-18)15-8-9-24-21(26-15)25-14-6-7-14;1-4(2)3-5/h2-5,8-9,14,19H,6-7,10-11H2,1H3,(H,27,28)(H,29,30)(H,24,25,26);3H,1-2H3
InChIKeyFMIQHMHNEKFRJT-UHFFFAOYSA-N
MW512.54 g/mol
LogP3.09
Rot. Bonds7

About 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide

2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide (PubChem CID 174554246) has the molecular formula C25H29FN6O5 and a molecular weight of 512.54 g/mol. Its IUPAC name is 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide.

Molecular Properties

Compound Name2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide
PubChem CID174554246
Molecular FormulaC25H29FN6O5
Molecular Weight512.54 g/mol
Exact Mass512.22
IUPAC Name2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide
SMILESCC1(C(=O)O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)OC1.CN(C)C=O
InChIInChI=1S/C22H22FN5O4.C3H7NO/c1-22(20(29)30)10-31-19(32-11-22)18-27-16(12-2-4-13(23)5-3-12)17(28-18)15-8-9-24-21(26-15)25-14-6-7-14;1-4(2)3-5/h2-5,8-9,14,19H,6-7,10-11H2,1H3,(H,27,28)(H,29,30)(H,24,25,26);3H,1-2H3
InChIKeyFMIQHMHNEKFRJT-UHFFFAOYSA-N
XLogP3.09
TPSA142.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide?
The IUPAC name of 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide (CID 174554246) is 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide.
What is the SMILES notation for 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide?
The canonical SMILES for 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide is CC1(C(=O)O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)OC1.CN(C)C=O.
What is the InChIKey of 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide?
The InChIKey is FMIQHMHNEKFRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4.C3H7NO/c1-22(20(29)30)10-31-19(32-11-22)18-27-16(12-2-4-13(23)5-3-12)17(28-18)15-8-9-24-21(26-15)25-14-6-7-14;1-4(2)3-5/h2-5,8-9,14,19H,6-7,10-11H2,1H3,(H,27,28)(H,29,30)(H,24,25,26);3H,1-2H3.
What are the key properties of 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide?
2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide has a molecular weight of 512.54 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide is sourced from PubChem (CID 174554246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).