formic acid;5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole

C23H33N7O5 — CID 171321762

IUPACformic acid;5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1nc(CN2CCC(C3CCN(Cc4cnn5cccnc45)CC3)CC2)no1.O=CO.O=CO
InChIInChI=1S/C21H29N7O.2CH2O2/c1-16-24-20(25-29-16)15-27-11-5-18(6-12-27)17-3-9-26(10-4-17)14-19-13-23-28-8-2-7-22-21(19)28;2*2-1-3/h2,7-8,13,17-18H,3-6,9-12,14-15H2,1H3;2*1H,(H,2,3)
InChIKeyZWXKOXFSQDZGGI-UHFFFAOYSA-N
MW487.56 g/mol
LogP1.95
Rot. Bonds5

About formic acid;5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole

formic acid;5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 171321762) has the molecular formula C23H33N7O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is formic acid;5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Nameformic acid;5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID171321762
Molecular FormulaC23H33N7O5
Molecular Weight487.56 g/mol
Exact Mass487.25
IUPAC Nameformic acid;5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1nc(CN2CCC(C3CCN(Cc4cnn5cccnc45)CC3)CC2)no1.O=CO.O=CO
InChIInChI=1S/C21H29N7O.2CH2O2/c1-16-24-20(25-29-16)15-27-11-5-18(6-12-27)17-3-9-26(10-4-17)14-19-13-23-28-8-2-7-22-21(19)28;2*2-1-3/h2,7-8,13,17-18H,3-6,9-12,14-15H2,1H3;2*1H,(H,2,3)
InChIKeyZWXKOXFSQDZGGI-UHFFFAOYSA-N
XLogP1.95
TPSA150.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 166623725
N-methyl-N-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]pyridin-2-amine
CID 155975492
(6S)-1-(oxan-4-yl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol
CID 99992885
1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]ethanol
CID 103656955
5-bromo-N-methyl-N-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 171328197
(2R)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 98765727
(4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 129336107
5-methyl-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-1,2,4-oxadiazole
CID 126893851
1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]-2-[2-(1-methylpyrazol-4-yl)-1,6-naphthyridin-7-yl]ethanone
CID 160826178
[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 62062544
9-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,9-diazaspiro[5.6]dodecane;dihydrochloride
CID 154906451
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pyrazolo[1,5-a]pyridin-3-ylmethanamine
CID 113248215

Frequently Asked Questions

What is the IUPAC name of formic acid;5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of formic acid;5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole (CID 171321762) is formic acid;5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for formic acid;5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for formic acid;5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole is Cc1nc(CN2CCC(C3CCN(Cc4cnn5cccnc45)CC3)CC2)no1.O=CO.O=CO.
What is the InChIKey of formic acid;5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is ZWXKOXFSQDZGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O.2CH2O2/c1-16-24-20(25-29-16)15-27-11-5-18(6-12-27)17-3-9-26(10-4-17)14-19-13-23-28-8-2-7-22-21(19)28;2*2-1-3/h2,7-8,13,17-18H,3-6,9-12,14-15H2,1H3;2*1H,(H,2,3).
What are the key properties of formic acid;5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole?
formic acid;5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 487.56 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 171321762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).