[3-(pyrazin-2-ylamino)azetidin-1-yl]-(9H-xanthen-9-yl)methanone

C21H18N4O2 — CID 131703831

IUPAC[3-(pyrazin-2-ylamino)azetidin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CC(Nc2cnccn2)C1
InChIInChI=1S/C21H18N4O2/c26-21(25-12-14(13-25)24-19-11-22-9-10-23-19)20-15-5-1-3-7-17(15)27-18-8-4-2-6-16(18)20/h1-11,14,20H,12-13H2,(H,23,24)
InChIKeyYEESHDRNXDZVLN-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.04
Rot. Bonds3

About [3-(pyrazin-2-ylamino)azetidin-1-yl]-(9H-xanthen-9-yl)methanone

[3-(pyrazin-2-ylamino)azetidin-1-yl]-(9H-xanthen-9-yl)methanone (PubChem CID 131703831) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is [3-(pyrazin-2-ylamino)azetidin-1-yl]-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name[3-(pyrazin-2-ylamino)azetidin-1-yl]-(9H-xanthen-9-yl)methanone
PubChem CID131703831
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name[3-(pyrazin-2-ylamino)azetidin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CC(Nc2cnccn2)C1
InChIInChI=1S/C21H18N4O2/c26-21(25-12-14(13-25)24-19-11-22-9-10-23-19)20-15-5-1-3-7-17(15)27-18-8-4-2-6-16(18)20/h1-11,14,20H,12-13H2,(H,23,24)
InChIKeyYEESHDRNXDZVLN-UHFFFAOYSA-N
XLogP3.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(pyrazin-2-ylamino)azetidin-1-yl]-(9H-xanthen-9-yl)methanone?
The IUPAC name of [3-(pyrazin-2-ylamino)azetidin-1-yl]-(9H-xanthen-9-yl)methanone (CID 131703831) is [3-(pyrazin-2-ylamino)azetidin-1-yl]-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for [3-(pyrazin-2-ylamino)azetidin-1-yl]-(9H-xanthen-9-yl)methanone?
The canonical SMILES for [3-(pyrazin-2-ylamino)azetidin-1-yl]-(9H-xanthen-9-yl)methanone is O=C(C1c2ccccc2Oc2ccccc21)N1CC(Nc2cnccn2)C1.
What is the InChIKey of [3-(pyrazin-2-ylamino)azetidin-1-yl]-(9H-xanthen-9-yl)methanone?
The InChIKey is YEESHDRNXDZVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c26-21(25-12-14(13-25)24-19-11-22-9-10-23-19)20-15-5-1-3-7-17(15)27-18-8-4-2-6-16(18)20/h1-11,14,20H,12-13H2,(H,23,24).
What are the key properties of [3-(pyrazin-2-ylamino)azetidin-1-yl]-(9H-xanthen-9-yl)methanone?
[3-(pyrazin-2-ylamino)azetidin-1-yl]-(9H-xanthen-9-yl)methanone has a molecular weight of 358.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyrazin-2-ylamino)azetidin-1-yl]-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 131703831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).