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

C20H17N7O — CID 56848643

IUPAC5-[4-[1-(5-pyridazin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5cccnn5)n4)CCC3)cc2)cn1
InChIInChI=1S/C20H17N7O/c21-19-22-11-14(12-23-19)13-4-6-15(7-5-13)20(8-2-9-20)18-25-17(28-27-18)16-3-1-10-24-26-16/h1,3-7,10-12H,2,8-9H2,(H2,21,22,23)
InChIKeyIPYLUVAGBZPPAI-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.04
Rot. Bonds4

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

5-[4-[1-(5-pyridazin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]phenyl]pyrimidin-2-amine (PubChem CID 56848643) has the molecular formula C20H17N7O and a molecular weight of 371.40 g/mol. Its IUPAC name is 5-[4-[1-(5-pyridazin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[1-(5-pyridazin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]phenyl]pyrimidin-2-amine
PubChem CID56848643
Molecular FormulaC20H17N7O
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Name5-[4-[1-(5-pyridazin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5cccnn5)n4)CCC3)cc2)cn1
InChIInChI=1S/C20H17N7O/c21-19-22-11-14(12-23-19)13-4-6-15(7-5-13)20(8-2-9-20)18-25-17(28-27-18)16-3-1-10-24-26-16/h1,3-7,10-12H,2,8-9H2,(H2,21,22,23)
InChIKeyIPYLUVAGBZPPAI-UHFFFAOYSA-N
XLogP3.04
TPSA116.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(5-pyridazin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[1-(5-pyridazin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]phenyl]pyrimidin-2-amine (CID 56848643) is 5-[4-[1-(5-pyridazin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[1-(5-pyridazin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[1-(5-pyridazin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]phenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(C3(c4noc(-c5cccnn5)n4)CCC3)cc2)cn1.
What is the InChIKey of 5-[4-[1-(5-pyridazin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]phenyl]pyrimidin-2-amine?
The InChIKey is IPYLUVAGBZPPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O/c21-19-22-11-14(12-23-19)13-4-6-15(7-5-13)20(8-2-9-20)18-25-17(28-27-18)16-3-1-10-24-26-16/h1,3-7,10-12H,2,8-9H2,(H2,21,22,23).
What are the key properties of 5-[4-[1-(5-pyridazin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]phenyl]pyrimidin-2-amine?
5-[4-[1-(5-pyridazin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]phenyl]pyrimidin-2-amine has a molecular weight of 371.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(5-pyridazin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 56848643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).