3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid

C29H26F3N3O4 — CID 91508515

IUPAC3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid
SMILESCOc1cccc(-c2ccc(C(Oc3cc(-c4ccc(CC(C)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1
InChIInChI=1S/C29H26F3N3O4/c1-17(27(36)37)14-18-6-8-20(9-7-18)24-16-25(35-28(33)34-24)39-26(29(30,31)32)21-12-10-19(11-13-21)22-4-3-5-23(15-22)38-2/h3-13,15-17,26H,14H2,1-2H3,(H,36,37)(H2,33,34,35)
InChIKeyVFBLVRJUGHGQLG-UHFFFAOYSA-N
MW537.54 g/mol
LogP6.35
Rot. Bonds9

About 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid

3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid (PubChem CID 91508515) has the molecular formula C29H26F3N3O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid
PubChem CID91508515
Molecular FormulaC29H26F3N3O4
Molecular Weight537.54 g/mol
Exact Mass537.19
IUPAC Name3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid
SMILESCOc1cccc(-c2ccc(C(Oc3cc(-c4ccc(CC(C)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1
InChIInChI=1S/C29H26F3N3O4/c1-17(27(36)37)14-18-6-8-20(9-7-18)24-16-25(35-28(33)34-24)39-26(29(30,31)32)21-12-10-19(11-13-21)22-4-3-5-23(15-22)38-2/h3-13,15-17,26H,14H2,1-2H3,(H,36,37)(H2,33,34,35)
InChIKeyVFBLVRJUGHGQLG-UHFFFAOYSA-N
XLogP6.35
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid (CID 91508515) is 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid is COc1cccc(-c2ccc(C(Oc3cc(-c4ccc(CC(C)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is VFBLVRJUGHGQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4/c1-17(27(36)37)14-18-6-8-20(9-7-18)24-16-25(35-28(33)34-24)39-26(29(30,31)32)21-12-10-19(11-13-21)22-4-3-5-23(15-22)38-2/h3-13,15-17,26H,14H2,1-2H3,(H,36,37)(H2,33,34,35).
What are the key properties of 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 537.54 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 91508515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).