4-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-fluorophenoxy]butanoic acid

C23H22F3N3O6 — CID 90166260

IUPAC4-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-fluorophenoxy]butanoic acid
SMILESCOc1cc(OC)c(F)c(COc2cnc(Nc3ccc(OCCCC(=O)O)c(F)c3)nc2)c1F
InChIInChI=1S/C23H22F3N3O6/c1-32-18-9-19(33-2)22(26)15(21(18)25)12-35-14-10-27-23(28-11-14)29-13-5-6-17(16(24)8-13)34-7-3-4-20(30)31/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyCQCIYZPKBOKXFH-UHFFFAOYSA-N
MW493.44 g/mol
LogP4.48
Rot. Bonds12

About 4-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-fluorophenoxy]butanoic acid

4-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-fluorophenoxy]butanoic acid (PubChem CID 90166260) has the molecular formula C23H22F3N3O6 and a molecular weight of 493.44 g/mol. Its IUPAC name is 4-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-fluorophenoxy]butanoic acid
PubChem CID90166260
Molecular FormulaC23H22F3N3O6
Molecular Weight493.44 g/mol
Exact Mass493.15
IUPAC Name4-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-fluorophenoxy]butanoic acid
SMILESCOc1cc(OC)c(F)c(COc2cnc(Nc3ccc(OCCCC(=O)O)c(F)c3)nc2)c1F
InChIInChI=1S/C23H22F3N3O6/c1-32-18-9-19(33-2)22(26)15(21(18)25)12-35-14-10-27-23(28-11-14)29-13-5-6-17(16(24)8-13)34-7-3-4-20(30)31/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyCQCIYZPKBOKXFH-UHFFFAOYSA-N
XLogP4.48
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenoxy]ethanol
CID 90166269
3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid
CID 122605515
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(1H-pyrazol-5-yl)pyrimidin-2-amine
CID 142722133
4-(3-fluoro-4-methoxyphenoxy)butanoic acid
CID 14661621
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(3-piperidin-4-yloxyphenyl)pyrimidin-2-amine
CID 90166148
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine
CID 90166023
3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 90166230
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]pyrimidin-2-amine
CID 90166187
2-[6-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]indazol-1-yl]ethanol
CID 122605388
5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 129175227
1-[5-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-4-one
CID 90163925
N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine
CID 148541129

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-fluorophenoxy]butanoic acid (CID 90166260) is 4-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-fluorophenoxy]butanoic acid is COc1cc(OC)c(F)c(COc2cnc(Nc3ccc(OCCCC(=O)O)c(F)c3)nc2)c1F.
What is the InChIKey of 4-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-fluorophenoxy]butanoic acid?
The InChIKey is CQCIYZPKBOKXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O6/c1-32-18-9-19(33-2)22(26)15(21(18)25)12-35-14-10-27-23(28-11-14)29-13-5-6-17(16(24)8-13)34-7-3-4-20(30)31/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 4-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-fluorophenoxy]butanoic acid?
4-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-fluorophenoxy]butanoic acid has a molecular weight of 493.44 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-fluorophenoxy]butanoic acid is sourced from PubChem (CID 90166260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).