1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one

C23H23F3N4O3 — CID 163552326

IUPAC1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one
SMILESCOCCCC(=O)COc1nc(N)nc(-c2ccc(F)cc2)c1-c1cc(C)nc(C(F)F)c1
InChIInChI=1S/C23H23F3N4O3/c1-13-10-15(11-18(28-13)21(25)26)19-20(14-5-7-16(24)8-6-14)29-23(27)30-22(19)33-12-17(31)4-3-9-32-2/h5-8,10-11,21H,3-4,9,12H2,1-2H3,(H2,27,29,30)
InChIKeyFKCLXFGHRIGPBF-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.55
Rot. Bonds10

About 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one

1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one (PubChem CID 163552326) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one.

Molecular Properties

Compound Name1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one
PubChem CID163552326
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one
SMILESCOCCCC(=O)COc1nc(N)nc(-c2ccc(F)cc2)c1-c1cc(C)nc(C(F)F)c1
InChIInChI=1S/C23H23F3N4O3/c1-13-10-15(11-18(28-13)21(25)26)19-20(14-5-7-16(24)8-6-14)29-23(27)30-22(19)33-12-17(31)4-3-9-32-2/h5-8,10-11,21H,3-4,9,12H2,1-2H3,(H2,27,29,30)
InChIKeyFKCLXFGHRIGPBF-UHFFFAOYSA-N
XLogP4.55
TPSA100.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate
CID 153393409
2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate
CID 175094135
1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one
CID 163871782
methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate
CID 153393248
2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-ethyl-N-phenylacetamide
CID 153393487
2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide
CID 151585986
methyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate
CID 153393512
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine
CID 153393174
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-amine
CID 153393430
1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid
CID 162480886
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(1H-imidazol-2-ylmethoxy)pyrimidin-2-amine
CID 153393123
2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-3-methyl-2-pyridinyl]-2-methylpropanoic acid
CID 153393136

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one?
The IUPAC name of 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one (CID 163552326) is 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one.
What is the SMILES notation for 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one?
The canonical SMILES for 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one is COCCCC(=O)COc1nc(N)nc(-c2ccc(F)cc2)c1-c1cc(C)nc(C(F)F)c1.
What is the InChIKey of 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one?
The InChIKey is FKCLXFGHRIGPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-13-10-15(11-18(28-13)21(25)26)19-20(14-5-7-16(24)8-6-14)29-23(27)30-22(19)33-12-17(31)4-3-9-32-2/h5-8,10-11,21H,3-4,9,12H2,1-2H3,(H2,27,29,30).
What are the key properties of 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one?
1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one has a molecular weight of 460.46 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one is sourced from PubChem (CID 163552326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).