5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine

C21H24F2N6O — CID 68687886

IUPAC5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1ncc(-c2nc(Nc3ccc(N4CCOCC4)c(F)c3)ncc2F)n1C(C)C
InChIInChI=1S/C21H24F2N6O/c1-13(2)29-14(3)24-12-19(29)20-17(23)11-25-21(27-20)26-15-4-5-18(16(22)10-15)28-6-8-30-9-7-28/h4-5,10-13H,6-9H2,1-3H3,(H,25,26,27)
InChIKeyOOTOQDKRFOMAHO-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.09
Rot. Bonds5

About 5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine

5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (PubChem CID 68687886) has the molecular formula C21H24F2N6O and a molecular weight of 414.46 g/mol. Its IUPAC name is 5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
PubChem CID68687886
Molecular FormulaC21H24F2N6O
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1ncc(-c2nc(Nc3ccc(N4CCOCC4)c(F)c3)ncc2F)n1C(C)C
InChIInChI=1S/C21H24F2N6O/c1-13(2)29-14(3)24-12-19(29)20-17(23)11-25-21(27-20)26-15-4-5-18(16(22)10-15)28-6-8-30-9-7-28/h4-5,10-13H,6-9H2,1-3H3,(H,25,26,27)
InChIKeyOOTOQDKRFOMAHO-UHFFFAOYSA-N
XLogP4.09
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (CID 68687886) is 5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is Cc1ncc(-c2nc(Nc3ccc(N4CCOCC4)c(F)c3)ncc2F)n1C(C)C.
What is the InChIKey of 5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The InChIKey is OOTOQDKRFOMAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O/c1-13(2)29-14(3)24-12-19(29)20-17(23)11-25-21(27-20)26-15-4-5-18(16(22)10-15)28-6-8-30-9-7-28/h4-5,10-13H,6-9H2,1-3H3,(H,25,26,27).
What are the key properties of 5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine has a molecular weight of 414.46 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 68687886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).