2,3-dihydro-1,4-benzodioxin-5-yl-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone

C22H22N6O3 — CID 122349143

About 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-5-yl-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122349143) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 122349143
• Molecular Formula: C22H22N6O3
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.18
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
• SMILES: O=C(c1cccc2c1OCCO2)N1CCN(c2cc(Nc3ccccn3)ncn2)CC1
• InChI: InChI=1S/C22H22N6O3/c29-22(16-4-3-5-17-21(16)31-13-12-30-17)28-10-8-27(9-11-28)20-14-19(24-15-25-20)26-18-6-1-2-7-23-18/h1-7,14-15H,8-13H2,(H,23,24,25,26)
• InChIKey: JBZSIWNRJRIIMV-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122349143) is 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(c1cccc2c1OCCO2)N1CCN(c2cc(Nc3ccccn3)ncn2)CC1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone?

The InChIKey is JBZSIWNRJRIIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c29-22(16-4-3-5-17-21(16)31-13-12-30-17)28-10-8-27(9-11-28)20-14-19(24-15-25-20)26-18-6-1-2-7-23-18/h1-7,14-15H,8-13H2,(H,23,24,25,26).

What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone?

2,3-dihydro-1,4-benzodioxin-5-yl-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 418.46 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122349143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).