5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine

C25H26ClFN6O — CID 122520760

About 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine

5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine (PubChem CID 122520760) has the molecular formula C25H26ClFN6O and a molecular weight of 480.98 g/mol. Its IUPAC name is 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
• PubChem CID: 122520760
• Molecular Formula: C25H26ClFN6O
• Molecular Weight: 480.98 g/mol
• Exact Mass: 480.18
• IUPAC Name: 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
• SMILES: CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3Cl)cc2)CC1
• InChI: InChI=1S/C25H26ClFN6O/c1-3-32-10-12-33(13-11-32)18-6-4-17(5-7-18)31-24-22(26)25(29-15-28-24)34-21-9-8-20-19(23(21)27)14-16(2)30-20/h4-9,14-15,30H,3,10-13H2,1-2H3,(H,28,29,31)
• InChIKey: JXUQGHPNWKXMJA-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 69.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.98
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?

The IUPAC name of 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine (CID 122520760) is 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine.

What is the SMILES notation for 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?

The canonical SMILES for 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine is CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3Cl)cc2)CC1.

What is the InChIKey of 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?

The InChIKey is JXUQGHPNWKXMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O/c1-3-32-10-12-33(13-11-32)18-6-4-17(5-7-18)31-24-22(26)25(29-15-28-24)34-21-9-8-20-19(23(21)27)14-16(2)30-20/h4-9,14-15,30H,3,10-13H2,1-2H3,(H,28,29,31).

What are the key properties of 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?

5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine has a molecular weight of 480.98 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine is sourced from PubChem (CID 122520760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).