2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-2-ylethylidene)acetamide

C26H26FN7O4 — CID 175245121

About 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-2-ylethylidene)acetamide

2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-2-ylethylidene)acetamide (PubChem CID 175245121) has the molecular formula C26H26FN7O4 and a molecular weight of 519.54 g/mol. Its IUPAC name is 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-2-ylethylidene)acetamide.

Molecular Properties

• Compound Name: 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-2-ylethylidene)acetamide
• PubChem CID: 175245121
• Molecular Formula: C26H26FN7O4
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.20
• IUPAC Name: 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-2-ylethylidene)acetamide
• SMILES: O=C(/C=N/c1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)c1)/N=C/CC1CNCCO1
• InChI: InChI=1S/C26H26FN7O4/c27-21-15-31-26(34-25(21)32-19-4-5-22-23(13-19)38-11-10-37-22)33-18-3-1-2-17(12-18)30-16-24(35)29-7-6-20-14-28-8-9-36-20/h1-5,7,12-13,15-16,20,28H,6,8-11,14H2,(H2,31,32,33,34)/b29-7+,30-16+
• InChIKey: WDGVLTPXNDQEEG-BVNXYVGMSA-N
• XLogP: 3.55
• TPSA: 131.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-N-(2-morpholin-2-ylethylidene)acetamide?

The IUPAC name of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-2-ylethylidene)acetamide (CID 175245121) is 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-2-ylethylidene)acetamide.

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

The canonical SMILES for 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-2-ylethylidene)acetamide is O=C(/C=N/c1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)c1)/N=C/CC1CNCCO1.

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

The InChIKey is WDGVLTPXNDQEEG-BVNXYVGMSA-N. The full InChI is InChI=1S/C26H26FN7O4/c27-21-15-31-26(34-25(21)32-19-4-5-22-23(13-19)38-11-10-37-22)33-18-3-1-2-17(12-18)30-16-24(35)29-7-6-20-14-28-8-9-36-20/h1-5,7,12-13,15-16,20,28H,6,8-11,14H2,(H2,31,32,33,34)/b29-7+,30-16+.

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

2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-2-ylethylidene)acetamide has a molecular weight of 519.54 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-N-(2-morpholin-2-ylethylidene)acetamide is sourced from PubChem (CID 175245121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).