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

C22H21N7O2 — CID 56848512

IUPAC5-[4-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5cnn(C6COC6)c5)n4)CCC3)cc2)cn1
InChIInChI=1S/C22H21N7O2/c23-21-24-8-15(9-25-21)14-2-4-17(5-3-14)22(6-1-7-22)20-27-19(31-28-20)16-10-26-29(11-16)18-12-30-13-18/h2-5,8-11,18H,1,6-7,12-13H2,(H2,23,24,25)
InChIKeyNYVSJJYPPQSTBA-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.01
Rot. Bonds5

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

5-[4-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine (PubChem CID 56848512) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 5-[4-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine
PubChem CID56848512
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name5-[4-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5cnn(C6COC6)c5)n4)CCC3)cc2)cn1
InChIInChI=1S/C22H21N7O2/c23-21-24-8-15(9-25-21)14-2-4-17(5-3-14)22(6-1-7-22)20-27-19(31-28-20)16-10-26-29(11-16)18-12-30-13-18/h2-5,8-11,18H,1,6-7,12-13H2,(H2,23,24,25)
InChIKeyNYVSJJYPPQSTBA-UHFFFAOYSA-N
XLogP3.01
TPSA117.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine (CID 56848512) is 5-[4-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(C3(c4noc(-c5cnn(C6COC6)c5)n4)CCC3)cc2)cn1.
What is the InChIKey of 5-[4-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine?
The InChIKey is NYVSJJYPPQSTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c23-21-24-8-15(9-25-21)14-2-4-17(5-3-14)22(6-1-7-22)20-27-19(31-28-20)16-10-26-29(11-16)18-12-30-13-18/h2-5,8-11,18H,1,6-7,12-13H2,(H2,23,24,25).
What are the key properties of 5-[4-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine?
5-[4-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine has a molecular weight of 415.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 56848512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).