4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine

C26H28FN5O3 — CID 59823290

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine (PubChem CID 59823290) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
• PubChem CID: 59823290
• Molecular Formula: C26H28FN5O3
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.22
• IUPAC Name: 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
• SMILES: Cc1cc2c(F)c(Oc3ccnc(Nc4cccc(OCCCN5CCOCC5)c4)n3)ccc2[nH]1
• InChI: InChI=1S/C26H28FN5O3/c1-18-16-21-22(29-18)6-7-23(25(21)27)35-24-8-9-28-26(31-24)30-19-4-2-5-20(17-19)34-13-3-10-32-11-14-33-15-12-32/h2,4-9,16-17,29H,3,10-15H2,1H3,(H,28,30,31)
• InChIKey: AKNIHORXQRJESG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 84.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
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 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?

The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine (CID 59823290) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine is Cc1cc2c(F)c(Oc3ccnc(Nc4cccc(OCCCN5CCOCC5)c4)n3)ccc2[nH]1.

What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?

The InChIKey is AKNIHORXQRJESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-18-16-21-22(29-18)6-7-23(25(21)27)35-24-8-9-28-26(31-24)30-19-4-2-5-20(17-19)34-13-3-10-32-11-14-33-15-12-32/h2,4-9,16-17,29H,3,10-15H2,1H3,(H,28,30,31).

What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine has a molecular weight of 477.54 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 59823290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).