3-benzyl-5-[(1R)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole

C21H24N8O — CID 32882104

IUPAC3-benzyl-5-[(1R)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESC[C@H](c1nc(Cc2ccccc2)no1)N1CCN(c2ncnc3c2cnn3C)CC1
InChIInChI=1S/C21H24N8O/c1-15(21-25-18(26-30-21)12-16-6-4-3-5-7-16)28-8-10-29(11-9-28)20-17-13-24-27(2)19(17)22-14-23-20/h3-7,13-15H,8-12H2,1-2H3/t15-/m1/s1
InChIKeyUMZZCVIQOPLRST-OAHLLOKOSA-N
MW404.48 g/mol
LogP2.22
Rot. Bonds5

About 3-benzyl-5-[(1R)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole

3-benzyl-5-[(1R)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 32882104) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 3-benzyl-5-[(1R)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[(1R)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
PubChem CID32882104
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name3-benzyl-5-[(1R)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESC[C@H](c1nc(Cc2ccccc2)no1)N1CCN(c2ncnc3c2cnn3C)CC1
InChIInChI=1S/C21H24N8O/c1-15(21-25-18(26-30-21)12-16-6-4-3-5-7-16)28-8-10-29(11-9-28)20-17-13-24-27(2)19(17)22-14-23-20/h3-7,13-15H,8-12H2,1-2H3/t15-/m1/s1
InChIKeyUMZZCVIQOPLRST-OAHLLOKOSA-N
XLogP2.22
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(1R)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[(1R)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole (CID 32882104) is 3-benzyl-5-[(1R)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[(1R)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[(1R)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole is C[C@H](c1nc(Cc2ccccc2)no1)N1CCN(c2ncnc3c2cnn3C)CC1.
What is the InChIKey of 3-benzyl-5-[(1R)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is UMZZCVIQOPLRST-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N8O/c1-15(21-25-18(26-30-21)12-16-6-4-3-5-7-16)28-8-10-29(11-9-28)20-17-13-24-27(2)19(17)22-14-23-20/h3-7,13-15H,8-12H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-benzyl-5-[(1R)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
3-benzyl-5-[(1R)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 404.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(1R)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 32882104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).