4-[1-[2-[4-(6-amino-2-pyridinyl)phenoxy]pyrimidin-4-yl]-2-carboxyethyl]benzoic acid;2,2,2-trifluoroacetic acid

C27H21F3N4O7 — CID 70159974

IUPAC4-[1-[2-[4-(6-amino-2-pyridinyl)phenoxy]pyrimidin-4-yl]-2-carboxyethyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNc1cccc(-c2ccc(Oc3nccc(C(CC(=O)O)c4ccc(C(=O)O)cc4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H20N4O5.C2HF3O2/c26-22-3-1-2-20(28-22)16-8-10-18(11-9-16)34-25-27-13-12-21(29-25)19(14-23(30)31)15-4-6-17(7-5-15)24(32)33;3-2(4,5)1(6)7/h1-13,19H,14H2,(H2,26,28)(H,30,31)(H,32,33);(H,6,7)
InChIKeyPYYQNKCOVHIXEX-UHFFFAOYSA-N
MW570.48 g/mol
LogP4.85
Rot. Bonds8

About 4-[1-[2-[4-(6-amino-2-pyridinyl)phenoxy]pyrimidin-4-yl]-2-carboxyethyl]benzoic acid;2,2,2-trifluoroacetic acid

4-[1-[2-[4-(6-amino-2-pyridinyl)phenoxy]pyrimidin-4-yl]-2-carboxyethyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70159974) has the molecular formula C27H21F3N4O7 and a molecular weight of 570.48 g/mol. Its IUPAC name is 4-[1-[2-[4-(6-amino-2-pyridinyl)phenoxy]pyrimidin-4-yl]-2-carboxyethyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1-[2-[4-(6-amino-2-pyridinyl)phenoxy]pyrimidin-4-yl]-2-carboxyethyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID70159974
Molecular FormulaC27H21F3N4O7
Molecular Weight570.48 g/mol
Exact Mass570.14
IUPAC Name4-[1-[2-[4-(6-amino-2-pyridinyl)phenoxy]pyrimidin-4-yl]-2-carboxyethyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNc1cccc(-c2ccc(Oc3nccc(C(CC(=O)O)c4ccc(C(=O)O)cc4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H20N4O5.C2HF3O2/c26-22-3-1-2-20(28-22)16-8-10-18(11-9-16)34-25-27-13-12-21(29-25)19(14-23(30)31)15-4-6-17(7-5-15)24(32)33;3-2(4,5)1(6)7/h1-13,19H,14H2,(H2,26,28)(H,30,31)(H,32,33);(H,6,7)
InChIKeyPYYQNKCOVHIXEX-UHFFFAOYSA-N
XLogP4.85
TPSA185.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.48
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[4-(6-amino-2-pyridinyl)phenoxy]pyrimidin-4-yl]-2-carboxyethyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1-[2-[4-(6-amino-2-pyridinyl)phenoxy]pyrimidin-4-yl]-2-carboxyethyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 70159974) is 4-[1-[2-[4-(6-amino-2-pyridinyl)phenoxy]pyrimidin-4-yl]-2-carboxyethyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[1-[2-[4-(6-amino-2-pyridinyl)phenoxy]pyrimidin-4-yl]-2-carboxyethyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1-[2-[4-(6-amino-2-pyridinyl)phenoxy]pyrimidin-4-yl]-2-carboxyethyl]benzoic acid;2,2,2-trifluoroacetic acid is Nc1cccc(-c2ccc(Oc3nccc(C(CC(=O)O)c4ccc(C(=O)O)cc4)n3)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[1-[2-[4-(6-amino-2-pyridinyl)phenoxy]pyrimidin-4-yl]-2-carboxyethyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PYYQNKCOVHIXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5.C2HF3O2/c26-22-3-1-2-20(28-22)16-8-10-18(11-9-16)34-25-27-13-12-21(29-25)19(14-23(30)31)15-4-6-17(7-5-15)24(32)33;3-2(4,5)1(6)7/h1-13,19H,14H2,(H2,26,28)(H,30,31)(H,32,33);(H,6,7).
What are the key properties of 4-[1-[2-[4-(6-amino-2-pyridinyl)phenoxy]pyrimidin-4-yl]-2-carboxyethyl]benzoic acid;2,2,2-trifluoroacetic acid?
4-[1-[2-[4-(6-amino-2-pyridinyl)phenoxy]pyrimidin-4-yl]-2-carboxyethyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 570.48 g/mol, XLogP of 4.85, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[4-(6-amino-2-pyridinyl)phenoxy]pyrimidin-4-yl]-2-carboxyethyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70159974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).