2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide

C23H22F3N5O3 — CID 151585986

IUPAC2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide
SMILESCc1cc(-c2c(OCC(=O)N(C)C3COC3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C23H22F3N5O3/c1-12-7-14(8-17(28-12)21(25)26)19-20(13-3-5-15(24)6-4-13)29-23(27)30-22(19)34-11-18(32)31(2)16-9-33-10-16/h3-8,16,21H,9-11H2,1-2H3,(H2,27,29,30)
InChIKeyQHMNCYUICAEDSZ-UHFFFAOYSA-N
MW473.46 g/mol
LogP3.41
Rot. Bonds7

About 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide

2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide (PubChem CID 151585986) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide
PubChem CID151585986
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide
SMILESCc1cc(-c2c(OCC(=O)N(C)C3COC3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C23H22F3N5O3/c1-12-7-14(8-17(28-12)21(25)26)19-20(13-3-5-15(24)6-4-13)29-23(27)30-22(19)34-11-18(32)31(2)16-9-33-10-16/h3-8,16,21H,9-11H2,1-2H3,(H2,27,29,30)
InChIKeyQHMNCYUICAEDSZ-UHFFFAOYSA-N
XLogP3.41
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide?
The IUPAC name of 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) is 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide.
What is the SMILES notation for 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide?
The canonical SMILES for 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide is Cc1cc(-c2c(OCC(=O)N(C)C3COC3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.
What is the InChIKey of 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide?
The InChIKey is QHMNCYUICAEDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-12-7-14(8-17(28-12)21(25)26)19-20(13-3-5-15(24)6-4-13)29-23(27)30-22(19)34-11-18(32)31(2)16-9-33-10-16/h3-8,16,21H,9-11H2,1-2H3,(H2,27,29,30).
What are the key properties of 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide?
2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide has a molecular weight of 473.46 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide is sourced from PubChem (CID 151585986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).