7-[(E)-1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-ol;1-methyl-3,4-dihydro-2H-pyridine

C26H29N7O2S — CID 171089532

About 7-[(E)-1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-ol;1-methyl-3,4-dihydro-2H-pyridine

7-[(E)-1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-ol;1-methyl-3,4-dihydro-2H-pyridine (PubChem CID 171089532) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is 7-[(E)-1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-ol;1-methyl-3,4-dihydro-2H-pyridine.

Molecular Properties

• Compound Name: 7-[(E)-1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-ol;1-methyl-3,4-dihydro-2H-pyridine
• PubChem CID: 171089532
• Molecular Formula: C26H29N7O2S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.21
• IUPAC Name: 7-[(E)-1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-ol;1-methyl-3,4-dihydro-2H-pyridine
• SMILES: C/N=C/C(=C(\N)OC)c1cc(O)c2c(Nc3ccc4ncsc4c3)ncnc2c1.CN1C=CCCC1
• InChI: InChI=1S/C20H18N6O2S.C6H11N/c1-22-8-13(19(21)28-2)11-5-15-18(16(27)6-11)20(24-9-23-15)26-12-3-4-14-17(7-12)29-10-25-14;1-7-5-3-2-4-6-7/h3-10,27H,21H2,1-2H3,(H,23,24,26);3,5H,2,4,6H2,1H3/b19-13-,22-8+
• InChIKey: JUENUMHGHXKFIO-ZKSJUVJPSA-N
• XLogP: 4.89
• TPSA: 121.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
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 7-[(E)-1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-ol;1-methyl-3,4-dihydro-2H-pyridine?

The IUPAC name of 7-[(E)-1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-ol;1-methyl-3,4-dihydro-2H-pyridine (CID 171089532) is 7-[(E)-1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-ol;1-methyl-3,4-dihydro-2H-pyridine.

What is the SMILES notation for 7-[(E)-1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-ol;1-methyl-3,4-dihydro-2H-pyridine?

The canonical SMILES for 7-[(E)-1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-ol;1-methyl-3,4-dihydro-2H-pyridine is C/N=C/C(=C(\N)OC)c1cc(O)c2c(Nc3ccc4ncsc4c3)ncnc2c1.CN1C=CCCC1.

What is the InChIKey of 7-[(E)-1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-ol;1-methyl-3,4-dihydro-2H-pyridine?

The InChIKey is JUENUMHGHXKFIO-ZKSJUVJPSA-N. The full InChI is InChI=1S/C20H18N6O2S.C6H11N/c1-22-8-13(19(21)28-2)11-5-15-18(16(27)6-11)20(24-9-23-15)26-12-3-4-14-17(7-12)29-10-25-14;1-7-5-3-2-4-6-7/h3-10,27H,21H2,1-2H3,(H,23,24,26);3,5H,2,4,6H2,1H3/b19-13-,22-8+;.

What are the key properties of 7-[(E)-1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-ol;1-methyl-3,4-dihydro-2H-pyridine?

7-[(E)-1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-ol;1-methyl-3,4-dihydro-2H-pyridine has a molecular weight of 503.63 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(E)-1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-ol;1-methyl-3,4-dihydro-2H-pyridine is sourced from PubChem (CID 171089532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).