5-[5-[1-[5-[6-(ethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

C22H22N8O — CID 56943836

IUPAC5-[5-[1-[5-[6-(ethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCCNc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIInChI=1S/C22H22N8O/c1-2-24-18-7-4-14(10-26-18)19-29-20(30-31-19)22(8-3-9-22)16-5-6-17(25-13-16)15-11-27-21(23)28-12-15/h4-7,10-13H,2-3,8-9H2,1H3,(H,24,26)(H2,23,27,28)
InChIKeyAHFZCJKJQXREQQ-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.47
Rot. Bonds6

About 5-[5-[1-[5-[6-(ethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

5-[5-[1-[5-[6-(ethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 56943836) has the molecular formula C22H22N8O and a molecular weight of 414.47 g/mol. Its IUPAC name is 5-[5-[1-[5-[6-(ethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[1-[5-[6-(ethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID56943836
Molecular FormulaC22H22N8O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC Name5-[5-[1-[5-[6-(ethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCCNc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIInChI=1S/C22H22N8O/c1-2-24-18-7-4-14(10-26-18)19-29-20(30-31-19)22(8-3-9-22)16-5-6-17(25-13-16)15-11-27-21(23)28-12-15/h4-7,10-13H,2-3,8-9H2,1H3,(H,24,26)(H2,23,27,28)
InChIKeyAHFZCJKJQXREQQ-UHFFFAOYSA-N
XLogP3.47
TPSA128.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[5-[6-(ethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-[1-[5-[6-(ethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (CID 56943836) is 5-[5-[1-[5-[6-(ethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[1-[5-[6-(ethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-[1-[5-[6-(ethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is CCNc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1.
What is the InChIKey of 5-[5-[1-[5-[6-(ethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is AHFZCJKJQXREQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O/c1-2-24-18-7-4-14(10-26-18)19-29-20(30-31-19)22(8-3-9-22)16-5-6-17(25-13-16)15-11-27-21(23)28-12-15/h4-7,10-13H,2-3,8-9H2,1H3,(H,24,26)(H2,23,27,28).
What are the key properties of 5-[5-[1-[5-[6-(ethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
5-[5-[1-[5-[6-(ethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 414.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[5-[6-(ethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 56943836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).