N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine

C29H34FN7O2S — CID 144731933

About N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine

N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine (PubChem CID 144731933) has the molecular formula C29H34FN7O2S and a molecular weight of 563.70 g/mol. Its IUPAC name is N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine
• PubChem CID: 144731933
• Molecular Formula: C29H34FN7O2S
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.25
• IUPAC Name: N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine
• SMILES: CCCSNc1cccc(-c2cc(OC)c3nc(-c4ccc(NCCN)nc4)nc(N4CCOCC4)c3c2)c1F
• InChI: InChI=1S/C29H34FN7O2S/c1-3-15-40-36-23-6-4-5-21(26(23)30)20-16-22-27(24(17-20)38-2)34-28(35-29(22)37-11-13-39-14-12-37)19-7-8-25(33-18-19)32-10-9-31/h4-8,16-18,36H,3,9-15,31H2,1-2H3,(H,32,33)
• InChIKey: MKXHDTRCWFYDDB-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 110.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine?

The IUPAC name of N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine (CID 144731933) is N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine.

What is the SMILES notation for N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine?

The canonical SMILES for N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine is CCCSNc1cccc(-c2cc(OC)c3nc(-c4ccc(NCCN)nc4)nc(N4CCOCC4)c3c2)c1F.

What is the InChIKey of N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine?

The InChIKey is MKXHDTRCWFYDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O2S/c1-3-15-40-36-23-6-4-5-21(26(23)30)20-16-22-27(24(17-20)38-2)34-28(35-29(22)37-11-13-39-14-12-37)19-7-8-25(33-18-19)32-10-9-31/h4-8,16-18,36H,3,9-15,31H2,1-2H3,(H,32,33).

What are the key properties of N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine?

N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine has a molecular weight of 563.70 g/mol, XLogP of 5.18, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine is sourced from PubChem (CID 144731933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).