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

C21H22N8O2 — CID 56944231

IUPAC5-[5-[1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCOCCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIInChI=1S/C21H22N8O2/c1-30-8-7-29-13-15(11-26-29)18-27-19(28-31-18)21(5-2-6-21)16-3-4-17(23-12-16)14-9-24-20(22)25-10-14/h3-4,9-13H,2,5-8H2,1H3,(H2,22,24,25)
InChIKeySOXZMULFOLRMSM-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.48
Rot. Bonds7

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

5-[5-[1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 56944231) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 5-[5-[1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID56944231
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name5-[5-[1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCOCCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIInChI=1S/C21H22N8O2/c1-30-8-7-29-13-15(11-26-29)18-27-19(28-31-18)21(5-2-6-21)16-3-4-17(23-12-16)14-9-24-20(22)25-10-14/h3-4,9-13H,2,5-8H2,1H3,(H2,22,24,25)
InChIKeySOXZMULFOLRMSM-UHFFFAOYSA-N
XLogP2.48
TPSA130.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.48
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-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-[1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (CID 56944231) is 5-[5-[1-[5-[1-(2-methoxyethyl)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-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-[1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is COCCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1.
What is the InChIKey of 5-[5-[1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is SOXZMULFOLRMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-30-8-7-29-13-15(11-26-29)18-27-19(28-31-18)21(5-2-6-21)16-3-4-17(23-12-16)14-9-24-20(22)25-10-14/h3-4,9-13H,2,5-8H2,1H3,(H2,22,24,25).
What are the key properties of 5-[5-[1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
5-[5-[1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 418.46 g/mol, XLogP of 2.48, 7 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-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 56944231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).