methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C22H17F3N6O3 — CID 58174211

IUPACmethyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(CCNc2ncnc3nccnc23)ccc1Oc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C22H17F3N6O3/c1-33-21(32)15-10-13(4-6-28-19-18-20(31-12-30-19)29-9-8-27-18)2-3-16(15)34-17-11-14(5-7-26-17)22(23,24)25/h2-3,5,7-12H,4,6H2,1H3,(H,28,29,30,31)
InChIKeyKTNDQVKIZICGKO-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.07
Rot. Bonds7

About methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 58174211) has the molecular formula C22H17F3N6O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID58174211
Molecular FormulaC22H17F3N6O3
Molecular Weight470.41 g/mol
Exact Mass470.13
IUPAC Namemethyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(CCNc2ncnc3nccnc23)ccc1Oc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C22H17F3N6O3/c1-33-21(32)15-10-13(4-6-28-19-18-20(31-12-30-19)29-9-8-27-18)2-3-16(15)34-17-11-14(5-7-26-17)22(23,24)25/h2-3,5,7-12H,4,6H2,1H3,(H,28,29,30,31)
InChIKeyKTNDQVKIZICGKO-UHFFFAOYSA-N
XLogP4.07
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 58174211) is methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is COC(=O)c1cc(CCNc2ncnc3nccnc23)ccc1Oc1cc(C(F)(F)F)ccn1.
What is the InChIKey of methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is KTNDQVKIZICGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O3/c1-33-21(32)15-10-13(4-6-28-19-18-20(31-12-30-19)29-9-8-27-18)2-3-16(15)34-17-11-14(5-7-26-17)22(23,24)25/h2-3,5,7-12H,4,6H2,1H3,(H,28,29,30,31).
What are the key properties of methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 470.41 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 58174211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).