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

C28H26F3N5O3 — CID 153393136

IUPAC2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-3-methyl-2-pyridinyl]-2-methylpropanoic acid
SMILESCc1cc(-c2c(OCc3ccc(C)c(C(C)(C)C(=O)O)n3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C28H26F3N5O3/c1-14-5-10-19(34-23(14)28(3,4)26(37)38)13-39-25-21(17-11-15(2)33-20(12-17)24(30)31)22(35-27(32)36-25)16-6-8-18(29)9-7-16/h5-12,24H,13H2,1-4H3,(H,37,38)(H2,32,35,36)
InChIKeyGPVOWWKLHIUSQY-UHFFFAOYSA-N
MW537.54 g/mol
LogP5.82
Rot. Bonds8

About 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

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 (PubChem CID 153393136) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-3-methyl-2-pyridinyl]-2-methylpropanoic acid
PubChem CID153393136
Molecular FormulaC28H26F3N5O3
Molecular Weight537.54 g/mol
Exact Mass537.20
IUPAC Name2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-3-methyl-2-pyridinyl]-2-methylpropanoic acid
SMILESCc1cc(-c2c(OCc3ccc(C)c(C(C)(C)C(=O)O)n3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C28H26F3N5O3/c1-14-5-10-19(34-23(14)28(3,4)26(37)38)13-39-25-21(17-11-15(2)33-20(12-17)24(30)31)22(35-27(32)36-25)16-6-8-18(29)9-7-16/h5-12,24H,13H2,1-4H3,(H,37,38)(H2,32,35,36)
InChIKeyGPVOWWKLHIUSQY-UHFFFAOYSA-N
XLogP5.82
TPSA124.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2c(OCc3ccc(C)c(C(C)(C)C(=O)O)n3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.
What is the InChIKey of 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?
The InChIKey is GPVOWWKLHIUSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c1-14-5-10-19(34-23(14)28(3,4)26(37)38)13-39-25-21(17-11-15(2)33-20(12-17)24(30)31)22(35-27(32)36-25)16-6-8-18(29)9-7-16/h5-12,24H,13H2,1-4H3,(H,37,38)(H2,32,35,36).
What are the key properties of 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?
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 has a molecular weight of 537.54 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153393136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).