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1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone

C26H24N6O3 — CID 153092073

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone
SMILESCC1(O)CN(C(=O)COc2ccc(Nc3nc(-c4ccc5c(c4)CN=C5)cn4ccnc34)cc2)C1
InChIInChI=1S/C26H24N6O3/c1-26(34)15-32(16-26)23(33)14-35-21-6-4-20(5-7-21)29-24-25-28-8-9-31(25)13-22(30-24)17-2-3-18-11-27-12-19(18)10-17/h2-11,13,34H,12,14-16H2,1H3,(H,29,30)
InChIKeyVPJBLZXWUWIBJC-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.04
Rot. Bonds6

About 1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone

1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone (PubChem CID 153092073) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone
PubChem CID153092073
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone
SMILESCC1(O)CN(C(=O)COc2ccc(Nc3nc(-c4ccc5c(c4)CN=C5)cn4ccnc34)cc2)C1
InChIInChI=1S/C26H24N6O3/c1-26(34)15-32(16-26)23(33)14-35-21-6-4-20(5-7-21)29-24-25-28-8-9-31(25)13-22(30-24)17-2-3-18-11-27-12-19(18)10-17/h2-11,13,34H,12,14-16H2,1H3,(H,29,30)
InChIKeyVPJBLZXWUWIBJC-UHFFFAOYSA-N
XLogP3.04
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone?
The IUPAC name of 1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone (CID 153092073) is 1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone.
What is the SMILES notation for 1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone?
The canonical SMILES for 1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone is CC1(O)CN(C(=O)COc2ccc(Nc3nc(-c4ccc5c(c4)CN=C5)cn4ccnc34)cc2)C1.
What is the InChIKey of 1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone?
The InChIKey is VPJBLZXWUWIBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-26(34)15-32(16-26)23(33)14-35-21-6-4-20(5-7-21)29-24-25-28-8-9-31(25)13-22(30-24)17-2-3-18-11-27-12-19(18)10-17/h2-11,13,34H,12,14-16H2,1H3,(H,29,30).
What are the key properties of 1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone?
1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone has a molecular weight of 468.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone is sourced from PubChem (CID 153092073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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