1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone

C20H23N5O2 — CID 8893922

IUPAC1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)COc2ncnc3c2cnn3-c2ccccc2)C1
InChIInChI=1S/C20H23N5O2/c1-14-8-15(2)11-24(10-14)18(26)12-27-20-17-9-23-25(19(17)21-13-22-20)16-6-4-3-5-7-16/h3-7,9,13-15H,8,10-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyDYNJLXXYUVDUOZ-GJZGRUSLSA-N
MW365.44 g/mol
LogP2.70
Rot. Bonds4

About 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone (PubChem CID 8893922) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone
PubChem CID8893922
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)COc2ncnc3c2cnn3-c2ccccc2)C1
InChIInChI=1S/C20H23N5O2/c1-14-8-15(2)11-24(10-14)18(26)12-27-20-17-9-23-25(19(17)21-13-22-20)16-6-4-3-5-7-16/h3-7,9,13-15H,8,10-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyDYNJLXXYUVDUOZ-GJZGRUSLSA-N
XLogP2.70
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone (CID 8893922) is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone is C[C@H]1C[C@H](C)CN(C(=O)COc2ncnc3c2cnn3-c2ccccc2)C1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone?
The InChIKey is DYNJLXXYUVDUOZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-14-8-15(2)11-24(10-14)18(26)12-27-20-17-9-23-25(19(17)21-13-22-20)16-6-4-3-5-7-16/h3-7,9,13-15H,8,10-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone?
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone has a molecular weight of 365.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone is sourced from PubChem (CID 8893922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).