2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-8-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine

C29H32FN5O2 — CID 11755761

About 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-8-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine

2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-8-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine (PubChem CID 11755761) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-8-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-8-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine
• PubChem CID: 11755761
• Molecular Formula: C29H32FN5O2
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.25
• IUPAC Name: 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-8-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine
• SMILES: Cc1cc(F)ccc1Nc1nc(N(C)c2ccccc2)c2cccc(OCCCN3CCOCC3)c2n1
• InChI: InChI=1S/C29H32FN5O2/c1-21-20-22(30)12-13-25(21)31-29-32-27-24(28(33-29)34(2)23-8-4-3-5-9-23)10-6-11-26(27)37-17-7-14-35-15-18-36-19-16-35/h3-6,8-13,20H,7,14-19H2,1-2H3,(H,31,32,33)
• InChIKey: GBZQSQRLFZGYMR-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 62.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-8-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine?

The IUPAC name of 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-8-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine (CID 11755761) is 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-8-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine.

What is the SMILES notation for 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-8-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine?

The canonical SMILES for 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-8-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine is Cc1cc(F)ccc1Nc1nc(N(C)c2ccccc2)c2cccc(OCCCN3CCOCC3)c2n1.

What is the InChIKey of 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-8-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine?

The InChIKey is GBZQSQRLFZGYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-21-20-22(30)12-13-25(21)31-29-32-27-24(28(33-29)34(2)23-8-4-3-5-9-23)10-6-11-26(27)37-17-7-14-35-15-18-36-19-16-35/h3-6,8-13,20H,7,14-19H2,1-2H3,(H,31,32,33).

What are the key properties of 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-8-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine?

2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-8-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine has a molecular weight of 501.61 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-8-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine is sourced from PubChem (CID 11755761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).