2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone

C25H26FN7O3 — CID 22060652

About 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone

2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 22060652) has the molecular formula C25H26FN7O3 and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 22060652
• Molecular Formula: C25H26FN7O3
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.21
• IUPAC Name: 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone
• SMILES: CN1CCN(C(=O)/C=N/c2cccc(Nc3ncc(F)c(Nc4ccc5c(c4)OCCO5)n3)c2)CC1
• InChI: InChI=1S/C25H26FN7O3/c1-32-7-9-33(10-8-32)23(34)16-27-17-3-2-4-18(13-17)30-25-28-15-20(26)24(31-25)29-19-5-6-21-22(14-19)36-12-11-35-21/h2-6,13-16H,7-12H2,1H3,(H2,28,29,30,31)/b27-16+
• InChIKey: XVYCKQUOPUBISM-JVWAILMASA-N
• XLogP: 3.35
• TPSA: 104.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone (CID 22060652) is 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)/C=N/c2cccc(Nc3ncc(F)c(Nc4ccc5c(c4)OCCO5)n3)c2)CC1.

What is the InChIKey of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone?

The InChIKey is XVYCKQUOPUBISM-JVWAILMASA-N. The full InChI is InChI=1S/C25H26FN7O3/c1-32-7-9-33(10-8-32)23(34)16-27-17-3-2-4-18(13-17)30-25-28-15-20(26)24(31-25)29-19-5-6-21-22(14-19)36-12-11-35-21/h2-6,13-16H,7-12H2,1H3,(H2,28,29,30,31)/b27-16+.

What are the key properties of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone?

2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 491.53 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 22060652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).