2-phenoxy-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

C23H22N6O2 — CID 652995

IUPAC2-phenoxy-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C23H22N6O2/c30-21(16-31-19-9-5-2-6-10-19)27-11-13-28(14-12-27)22-20-15-26-29(23(20)25-17-24-22)18-7-3-1-4-8-18/h1-10,15,17H,11-14,16H2
InChIKeyJVGFKYOJHYFGBB-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.54
Rot. Bonds5

About 2-phenoxy-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

2-phenoxy-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 652995) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-phenoxy-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID652995
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name2-phenoxy-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C23H22N6O2/c30-21(16-31-19-9-5-2-6-10-19)27-11-13-28(14-12-27)22-20-15-26-29(23(20)25-17-24-22)18-7-3-1-4-8-18/h1-10,15,17H,11-14,16H2
InChIKeyJVGFKYOJHYFGBB-UHFFFAOYSA-N
XLogP2.54
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (CID 652995) is 2-phenoxy-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is O=C(COc1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.
What is the InChIKey of 2-phenoxy-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is JVGFKYOJHYFGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c30-21(16-31-19-9-5-2-6-10-19)27-11-13-28(14-12-27)22-20-15-26-29(23(20)25-17-24-22)18-7-3-1-4-8-18/h1-10,15,17H,11-14,16H2.
What are the key properties of 2-phenoxy-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
2-phenoxy-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 414.47 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 652995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).