N-[7-[(E)-1-amino-2-methoxy-3-methyliminoprop-1-enyl]-5-[1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine

C25H25FN6O3S — CID 171088827

About N-[7-[(E)-1-amino-2-methoxy-3-methyliminoprop-1-enyl]-5-[1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine

N-[7-[(E)-1-amino-2-methoxy-3-methyliminoprop-1-enyl]-5-[1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine (PubChem CID 171088827) has the molecular formula C25H25FN6O3S and a molecular weight of 508.58 g/mol. Its IUPAC name is N-[7-[(E)-1-amino-2-methoxy-3-methyliminoprop-1-enyl]-5-[1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine.

Molecular Properties

• Compound Name: N-[7-[(E)-1-amino-2-methoxy-3-methyliminoprop-1-enyl]-5-[1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine
• PubChem CID: 171088827
• Molecular Formula: C25H25FN6O3S
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.17
• IUPAC Name: N-[7-[(E)-1-amino-2-methoxy-3-methyliminoprop-1-enyl]-5-[1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine
• SMILES: C/N=C/C(OC)=C(\N)c1cc(OC(C)C2COC2)c2c(Nc3ccc4ncsc4c3F)ncnc2c1
• InChI: InChI=1S/C25H25FN6O3S/c1-13(15-9-34-10-15)35-19-7-14(23(27)20(33-3)8-28-2)6-18-21(19)25(30-11-29-18)32-16-4-5-17-24(22(16)26)36-12-31-17/h4-8,11-13,15H,9-10,27H2,1-3H3,(H,29,30,32)/b23-20+,28-8+
• InChIKey: DBLFQDNUNOHACS-ZXFAULSPSA-N
• XLogP: 4.51
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[(E)-1-amino-2-methoxy-3-methyliminoprop-1-enyl]-5-[1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine?

The IUPAC name of N-[7-[(E)-1-amino-2-methoxy-3-methyliminoprop-1-enyl]-5-[1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine (CID 171088827) is N-[7-[(E)-1-amino-2-methoxy-3-methyliminoprop-1-enyl]-5-[1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine.

What is the SMILES notation for N-[7-[(E)-1-amino-2-methoxy-3-methyliminoprop-1-enyl]-5-[1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine?

The canonical SMILES for N-[7-[(E)-1-amino-2-methoxy-3-methyliminoprop-1-enyl]-5-[1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine is C/N=C/C(OC)=C(\N)c1cc(OC(C)C2COC2)c2c(Nc3ccc4ncsc4c3F)ncnc2c1.

What is the InChIKey of N-[7-[(E)-1-amino-2-methoxy-3-methyliminoprop-1-enyl]-5-[1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine?

The InChIKey is DBLFQDNUNOHACS-ZXFAULSPSA-N. The full InChI is InChI=1S/C25H25FN6O3S/c1-13(15-9-34-10-15)35-19-7-14(23(27)20(33-3)8-28-2)6-18-21(19)25(30-11-29-18)32-16-4-5-17-24(22(16)26)36-12-31-17/h4-8,11-13,15H,9-10,27H2,1-3H3,(H,29,30,32)/b23-20+,28-8+.

What are the key properties of N-[7-[(E)-1-amino-2-methoxy-3-methyliminoprop-1-enyl]-5-[1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine?

N-[7-[(E)-1-amino-2-methoxy-3-methyliminoprop-1-enyl]-5-[1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine has a molecular weight of 508.58 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(E)-1-amino-2-methoxy-3-methyliminoprop-1-enyl]-5-[1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine is sourced from PubChem (CID 171088827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).