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

C21H22N8O2 — CID 56943734

IUPAC5-[6-[4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]oxan-4-yl]-3-pyridinyl]pyrimidin-2-amine
SMILESCc1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cn4)CCOCC3)no2)n(C)n1
InChIInChI=1S/C21H22N8O2/c1-13-9-16(29(2)27-13)18-26-19(28-31-18)21(5-7-30-8-6-21)17-4-3-14(10-23-17)15-11-24-20(22)25-12-15/h3-4,9-12H,5-8H2,1-2H3,(H2,22,24,25)
InChIKeyRPTGQALNVLBJTQ-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.31
Rot. Bonds4

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

5-[6-[4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]oxan-4-yl]-3-pyridinyl]pyrimidin-2-amine (PubChem CID 56943734) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 5-[6-[4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]oxan-4-yl]-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-[4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]oxan-4-yl]-3-pyridinyl]pyrimidin-2-amine
PubChem CID56943734
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name5-[6-[4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]oxan-4-yl]-3-pyridinyl]pyrimidin-2-amine
SMILESCc1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cn4)CCOCC3)no2)n(C)n1
InChIInChI=1S/C21H22N8O2/c1-13-9-16(29(2)27-13)18-26-19(28-31-18)21(5-7-30-8-6-21)17-4-3-14(10-23-17)15-11-24-20(22)25-12-15/h3-4,9-12H,5-8H2,1-2H3,(H2,22,24,25)
InChIKeyRPTGQALNVLBJTQ-UHFFFAOYSA-N
XLogP2.31
TPSA130.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]oxan-4-yl]-3-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-[6-[4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]oxan-4-yl]-3-pyridinyl]pyrimidin-2-amine (CID 56943734) is 5-[6-[4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]oxan-4-yl]-3-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[6-[4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]oxan-4-yl]-3-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-[6-[4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]oxan-4-yl]-3-pyridinyl]pyrimidin-2-amine is Cc1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cn4)CCOCC3)no2)n(C)n1.
What is the InChIKey of 5-[6-[4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]oxan-4-yl]-3-pyridinyl]pyrimidin-2-amine?
The InChIKey is RPTGQALNVLBJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-13-9-16(29(2)27-13)18-26-19(28-31-18)21(5-7-30-8-6-21)17-4-3-14(10-23-17)15-11-24-20(22)25-12-15/h3-4,9-12H,5-8H2,1-2H3,(H2,22,24,25).
What are the key properties of 5-[6-[4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]oxan-4-yl]-3-pyridinyl]pyrimidin-2-amine?
5-[6-[4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]oxan-4-yl]-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 418.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]oxan-4-yl]-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 56943734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).