2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetic acid

C22H20N8O3 — CID 66828237

IUPAC2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetic acid
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5ccc(NCC(=O)O)nc5)n4)CCC3)cn2)cn1
InChIInChI=1S/C22H20N8O3/c23-21-27-9-14(10-28-21)16-4-3-15(11-24-16)22(6-1-7-22)20-29-19(33-30-20)13-2-5-17(25-8-13)26-12-18(31)32/h2-5,8-11H,1,6-7,12H2,(H,25,26)(H,31,32)(H2,23,27,28)
InChIKeyKTCNCLBKQXABAZ-UHFFFAOYSA-N
MW444.46 g/mol
LogP2.53
Rot. Bonds7

About 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetic acid

2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetic acid (PubChem CID 66828237) has the molecular formula C22H20N8O3 and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetic acid
PubChem CID66828237
Molecular FormulaC22H20N8O3
Molecular Weight444.46 g/mol
Exact Mass444.17
IUPAC Name2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetic acid
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5ccc(NCC(=O)O)nc5)n4)CCC3)cn2)cn1
InChIInChI=1S/C22H20N8O3/c23-21-27-9-14(10-28-21)16-4-3-15(11-24-16)22(6-1-7-22)20-29-19(33-30-20)13-2-5-17(25-8-13)26-12-18(31)32/h2-5,8-11H,1,6-7,12H2,(H,25,26)(H,31,32)(H2,23,27,28)
InChIKeyKTCNCLBKQXABAZ-UHFFFAOYSA-N
XLogP2.53
TPSA165.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetic acid (CID 66828237) is 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetic acid is Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(NCC(=O)O)nc5)n4)CCC3)cn2)cn1.
What is the InChIKey of 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetic acid?
The InChIKey is KTCNCLBKQXABAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O3/c23-21-27-9-14(10-28-21)16-4-3-15(11-24-16)22(6-1-7-22)20-29-19(33-30-20)13-2-5-17(25-8-13)26-12-18(31)32/h2-5,8-11H,1,6-7,12H2,(H,25,26)(H,31,32)(H2,23,27,28).
What are the key properties of 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetic acid?
2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetic acid has a molecular weight of 444.46 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 66828237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).