3-[[4-[3-methyl-4-(2-methylidenehydrazinyl)anilino]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-6-yl]oxymethyl]oxiran-2-ol

C30H32N6O4 — CID 134345065

About 3-[[4-[3-methyl-4-(2-methylidenehydrazinyl)anilino]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-6-yl]oxymethyl]oxiran-2-ol

3-[[4-[3-methyl-4-(2-methylidenehydrazinyl)anilino]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-6-yl]oxymethyl]oxiran-2-ol (PubChem CID 134345065) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 3-[[4-[3-methyl-4-(2-methylidenehydrazinyl)anilino]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-6-yl]oxymethyl]oxiran-2-ol.

Molecular Properties

• Compound Name: 3-[[4-[3-methyl-4-(2-methylidenehydrazinyl)anilino]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-6-yl]oxymethyl]oxiran-2-ol
• PubChem CID: 134345065
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: 3-[[4-[3-methyl-4-(2-methylidenehydrazinyl)anilino]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-6-yl]oxymethyl]oxiran-2-ol
• SMILES: C=NNc1ccc(Nc2nc(-c3cccc(NC4OC4CCC)c3)nc3ccc(OCC4OC4O)cc23)cc1C
• InChI: InChI=1S/C30H32N6O4/c1-4-6-25-29(39-25)33-19-8-5-7-18(14-19)27-34-24-12-10-21(38-16-26-30(37)40-26)15-22(24)28(35-27)32-20-9-11-23(36-31-3)17(2)13-20/h5,7-15,25-26,29-30,33,36-37H,3-4,6,16H2,1-2H3,(H,32,34,35)
• InChIKey: ONQPEMNBLHHOAQ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 128.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-methyl-4-(2-methylidenehydrazinyl)anilino]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-6-yl]oxymethyl]oxiran-2-ol?

The IUPAC name of 3-[[4-[3-methyl-4-(2-methylidenehydrazinyl)anilino]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-6-yl]oxymethyl]oxiran-2-ol (CID 134345065) is 3-[[4-[3-methyl-4-(2-methylidenehydrazinyl)anilino]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-6-yl]oxymethyl]oxiran-2-ol.

What is the SMILES notation for 3-[[4-[3-methyl-4-(2-methylidenehydrazinyl)anilino]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-6-yl]oxymethyl]oxiran-2-ol?

The canonical SMILES for 3-[[4-[3-methyl-4-(2-methylidenehydrazinyl)anilino]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-6-yl]oxymethyl]oxiran-2-ol is C=NNc1ccc(Nc2nc(-c3cccc(NC4OC4CCC)c3)nc3ccc(OCC4OC4O)cc23)cc1C.

What is the InChIKey of 3-[[4-[3-methyl-4-(2-methylidenehydrazinyl)anilino]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-6-yl]oxymethyl]oxiran-2-ol?

The InChIKey is ONQPEMNBLHHOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-4-6-25-29(39-25)33-19-8-5-7-18(14-19)27-34-24-12-10-21(38-16-26-30(37)40-26)15-22(24)28(35-27)32-20-9-11-23(36-31-3)17(2)13-20/h5,7-15,25-26,29-30,33,36-37H,3-4,6,16H2,1-2H3,(H,32,34,35).

What are the key properties of 3-[[4-[3-methyl-4-(2-methylidenehydrazinyl)anilino]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-6-yl]oxymethyl]oxiran-2-ol?

3-[[4-[3-methyl-4-(2-methylidenehydrazinyl)anilino]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-6-yl]oxymethyl]oxiran-2-ol has a molecular weight of 540.62 g/mol, XLogP of 5.41, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-methyl-4-(2-methylidenehydrazinyl)anilino]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-6-yl]oxymethyl]oxiran-2-ol is sourced from PubChem (CID 134345065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).