4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid;4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-4-methylphenoxy]methyl]benzoic acid

C49H38F2N6O6 — CID 144679158

IUPAC4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid;4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-4-methylphenoxy]methyl]benzoic acid
SMILESCc1ccc(OCc2ccc(C(=O)O)cc2)c(-c2ccc(-c3cnc(N)nc3)c(F)c2)c1.Nc1cnc(-c2ccc(-c3ccccc3OCc3ccc(C(=O)O)cc3)cc2F)cn1
InChIInChI=1S/C25H20FN3O3.C24H18FN3O3/c1-15-2-9-23(32-14-16-3-5-17(6-4-16)24(30)31)21(10-15)18-7-8-20(22(26)11-18)19-12-28-25(27)29-13-19;25-20-11-17(9-10-19(20)21-12-28-23(26)13-27-21)18-3-1-2-4-22(18)31-14-15-5-7-16(8-6-15)24(29)30/h2-13H,14H2,1H3,(H,30,31)(H2,27,28,29);1-13H,14H2,(H2,26,28)(H,29,30)
InChIKeyDHEBTOQAOKPJFQ-UHFFFAOYSA-N
MW844.88 g/mol
LogP9.93
Rot. Bonds12

About 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid;4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-4-methylphenoxy]methyl]benzoic acid

4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid;4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-4-methylphenoxy]methyl]benzoic acid (PubChem CID 144679158) has the molecular formula C49H38F2N6O6 and a molecular weight of 844.88 g/mol. Its IUPAC name is 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid;4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-4-methylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid;4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-4-methylphenoxy]methyl]benzoic acid
PubChem CID144679158
Molecular FormulaC49H38F2N6O6
Molecular Weight844.88 g/mol
Exact Mass844.28
IUPAC Name4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid;4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-4-methylphenoxy]methyl]benzoic acid
SMILESCc1ccc(OCc2ccc(C(=O)O)cc2)c(-c2ccc(-c3cnc(N)nc3)c(F)c2)c1.Nc1cnc(-c2ccc(-c3ccccc3OCc3ccc(C(=O)O)cc3)cc2F)cn1
InChIInChI=1S/C25H20FN3O3.C24H18FN3O3/c1-15-2-9-23(32-14-16-3-5-17(6-4-16)24(30)31)21(10-15)18-7-8-20(22(26)11-18)19-12-28-25(27)29-13-19;25-20-11-17(9-10-19(20)21-12-28-23(26)13-27-21)18-3-1-2-4-22(18)31-14-15-5-7-16(8-6-15)24(29)30/h2-13H,14H2,1H3,(H,30,31)(H2,27,28,29);1-13H,14H2,(H2,26,28)(H,29,30)
InChIKeyDHEBTOQAOKPJFQ-UHFFFAOYSA-N
XLogP9.93
TPSA196.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.88
LogP ≤ 59.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid;4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-4-methylphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one
CID 123818234
4-[2-[3-fluoro-4-(2-methylpyrimidin-5-yl)phenyl]phenoxy]benzoic acid
CID 118603113
5-[4-(2-amino-5-methylphenyl)-2-fluorophenyl]pyrazin-2-amine
CID 144679153
2-fluoro-4-(2-phenylmethoxyphenyl)benzoic acid
CID 53228660
S-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate
CID 131733122
2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]-6-methylpyrimidin-4-amine
CID 90314624
3-fluoro-5-(2-phenylmethoxyphenyl)pyridin-2-amine
CID 175669945
[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 138712237
5-[2-fluoro-4-(2-pyrimidin-2-yloxyphenyl)phenyl]pyrimidin-2-amine
CID 90314938
3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid
CID 90314370
1-fluoro-4-[2-[(4-methylphenyl)methoxy]phenyl]benzene
CID 123297454
5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine
CID 144679120

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid;4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-4-methylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid;4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-4-methylphenoxy]methyl]benzoic acid (CID 144679158) is 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid;4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-4-methylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid;4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-4-methylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid;4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-4-methylphenoxy]methyl]benzoic acid is Cc1ccc(OCc2ccc(C(=O)O)cc2)c(-c2ccc(-c3cnc(N)nc3)c(F)c2)c1.Nc1cnc(-c2ccc(-c3ccccc3OCc3ccc(C(=O)O)cc3)cc2F)cn1.
What is the InChIKey of 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid;4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-4-methylphenoxy]methyl]benzoic acid?
The InChIKey is DHEBTOQAOKPJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3.C24H18FN3O3/c1-15-2-9-23(32-14-16-3-5-17(6-4-16)24(30)31)21(10-15)18-7-8-20(22(26)11-18)19-12-28-25(27)29-13-19;25-20-11-17(9-10-19(20)21-12-28-23(26)13-27-21)18-3-1-2-4-22(18)31-14-15-5-7-16(8-6-15)24(29)30/h2-13H,14H2,1H3,(H,30,31)(H2,27,28,29);1-13H,14H2,(H2,26,28)(H,29,30).
What are the key properties of 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid;4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-4-methylphenoxy]methyl]benzoic acid?
4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid;4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-4-methylphenoxy]methyl]benzoic acid has a molecular weight of 844.88 g/mol, XLogP of 9.93, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid;4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-4-methylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 144679158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).