5-[5-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

C21H20N8O2 — CID 56944713

IUPAC5-[5-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5cnn(C6COC6)c5)n4)CCC3)cn2)cn1
InChIInChI=1S/C21H20N8O2/c22-20-24-6-13(7-25-20)17-3-2-15(9-23-17)21(4-1-5-21)19-27-18(31-28-19)14-8-26-29(10-14)16-11-30-12-16/h2-3,6-10,16H,1,4-5,11-12H2,(H2,22,24,25)
InChIKeySJUWQTQEQVEDFC-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.41
Rot. Bonds5

About 5-[5-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

5-[5-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 56944713) has the molecular formula C21H20N8O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 5-[5-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID56944713
Molecular FormulaC21H20N8O2
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name5-[5-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5cnn(C6COC6)c5)n4)CCC3)cn2)cn1
InChIInChI=1S/C21H20N8O2/c22-20-24-6-13(7-25-20)17-3-2-15(9-23-17)21(4-1-5-21)19-27-18(31-28-19)14-8-26-29(10-14)16-11-30-12-16/h2-3,6-10,16H,1,4-5,11-12H2,(H2,22,24,25)
InChIKeySJUWQTQEQVEDFC-UHFFFAOYSA-N
XLogP2.41
TPSA130.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (CID 56944713) is 5-[5-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(C3(c4noc(-c5cnn(C6COC6)c5)n4)CCC3)cn2)cn1.
What is the InChIKey of 5-[5-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is SJUWQTQEQVEDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2/c22-20-24-6-13(7-25-20)17-3-2-15(9-23-17)21(4-1-5-21)19-27-18(31-28-19)14-8-26-29(10-14)16-11-30-12-16/h2-3,6-10,16H,1,4-5,11-12H2,(H2,22,24,25).
What are the key properties of 5-[5-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
5-[5-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 416.45 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 56944713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).