5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C21H15F3N6O3 — CID 67032221

IUPAC5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESO=C(O)c1cc(CCNc2ncnc3nccnc23)ccc1Oc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)13-4-6-25-16(10-13)33-15-2-1-12(9-14(15)20(31)32)3-5-27-18-17-19(30-11-29-18)28-8-7-26-17/h1-2,4,6-11H,3,5H2,(H,31,32)(H,27,28,29,30)
InChIKeyFBWAADKQQCQZQA-UHFFFAOYSA-N
MW456.38 g/mol
LogP3.98
Rot. Bonds7

About 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 67032221) has the molecular formula C21H15F3N6O3 and a molecular weight of 456.38 g/mol. Its IUPAC name is 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID67032221
Molecular FormulaC21H15F3N6O3
Molecular Weight456.38 g/mol
Exact Mass456.12
IUPAC Name5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESO=C(O)c1cc(CCNc2ncnc3nccnc23)ccc1Oc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)13-4-6-25-16(10-13)33-15-2-1-12(9-14(15)20(31)32)3-5-27-18-17-19(30-11-29-18)28-8-7-26-17/h1-2,4,6-11H,3,5H2,(H,31,32)(H,27,28,29,30)
InChIKeyFBWAADKQQCQZQA-UHFFFAOYSA-N
XLogP3.98
TPSA123.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 67032221) is 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is O=C(O)c1cc(CCNc2ncnc3nccnc23)ccc1Oc1cc(C(F)(F)F)ccn1.
What is the InChIKey of 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is FBWAADKQQCQZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O3/c22-21(23,24)13-4-6-25-16(10-13)33-15-2-1-12(9-14(15)20(31)32)3-5-27-18-17-19(30-11-29-18)28-8-7-26-17/h1-2,4,6-11H,3,5H2,(H,31,32)(H,27,28,29,30).
What are the key properties of 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 456.38 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 67032221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).