1-[4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]-1,4-diazepan-1-yl]ethanone

C22H24N6O2 — CID 59374097

IUPAC1-[4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2nccnc2Oc2ccc(Nc3ccccn3)cc2)CC1
InChIInChI=1S/C22H24N6O2/c1-17(29)27-13-4-14-28(16-15-27)21-22(25-12-11-24-21)30-19-8-6-18(7-9-19)26-20-5-2-3-10-23-20/h2-3,5-12H,4,13-16H2,1H3,(H,23,26)
InChIKeySYUPKPLCMNYBDQ-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.47
Rot. Bonds5

About 1-[4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 59374097) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID59374097
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name1-[4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2nccnc2Oc2ccc(Nc3ccccn3)cc2)CC1
InChIInChI=1S/C22H24N6O2/c1-17(29)27-13-4-14-28(16-15-27)21-22(25-12-11-24-21)30-19-8-6-18(7-9-19)26-20-5-2-3-10-23-20/h2-3,5-12H,4,13-16H2,1H3,(H,23,26)
InChIKeySYUPKPLCMNYBDQ-UHFFFAOYSA-N
XLogP3.47
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]-1,4-diazepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]-1,4-diazepan-1-yl]ethanone (CID 59374097) is 1-[4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2nccnc2Oc2ccc(Nc3ccccn3)cc2)CC1.
What is the InChIKey of 1-[4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is SYUPKPLCMNYBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-17(29)27-13-4-14-28(16-15-27)21-22(25-12-11-24-21)30-19-8-6-18(7-9-19)26-20-5-2-3-10-23-20/h2-3,5-12H,4,13-16H2,1H3,(H,23,26).
What are the key properties of 1-[4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 404.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 59374097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).