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

C21H25FN6O — CID 11315446

IUPAC5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCc1ncc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)n1C(C)C
InChIInChI=1S/C21H25FN6O/c1-14(2)28-15(3)23-13-19(28)20-18(22)12-24-21(26-20)25-16-4-6-17(7-5-16)27-8-10-29-11-9-27/h4-7,12-14H,8-11H2,1-3H3,(H,24,25,26)
InChIKeyXCPITERAYNQRGL-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.95
Rot. Bonds5

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

5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 11315446) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID11315446
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCc1ncc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)n1C(C)C
InChIInChI=1S/C21H25FN6O/c1-14(2)28-15(3)23-13-19(28)20-18(22)12-24-21(26-20)25-16-4-6-17(7-5-16)27-8-10-29-11-9-27/h4-7,12-14H,8-11H2,1-3H3,(H,24,25,26)
InChIKeyXCPITERAYNQRGL-UHFFFAOYSA-N
XLogP3.95
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.95
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-4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 11315446) is 5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is Cc1ncc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)n1C(C)C.
What is the InChIKey of 5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is XCPITERAYNQRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-14(2)28-15(3)23-13-19(28)20-18(22)12-24-21(26-20)25-16-4-6-17(7-5-16)27-8-10-29-11-9-27/h4-7,12-14H,8-11H2,1-3H3,(H,24,25,26).
What are the key properties of 5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 396.47 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 11315446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).