4-N-(2-methoxyethyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)-2,7-dihydropyrrolo[2,3-b]pyridine-4,6-diamine

C23H31F3N6O2 — CID 150494589

About 4-N-(2-methoxyethyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)-2,7-dihydropyrrolo[2,3-b]pyridine-4,6-diamine

4-N-(2-methoxyethyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)-2,7-dihydropyrrolo[2,3-b]pyridine-4,6-diamine (PubChem CID 150494589) has the molecular formula C23H31F3N6O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-N-(2-methoxyethyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)-2,7-dihydropyrrolo[2,3-b]pyridine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(2-methoxyethyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)-2,7-dihydropyrrolo[2,3-b]pyridine-4,6-diamine
• PubChem CID: 150494589
• Molecular Formula: C23H31F3N6O2
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.25
• IUPAC Name: 4-N-(2-methoxyethyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)-2,7-dihydropyrrolo[2,3-b]pyridine-4,6-diamine
• SMILES: COCCNC1=CC(N)(c2ccc(N3CCN(C)CC3)cc2OC)NC2=NCC(C(F)(F)F)=C12
• InChI: InChI=1S/C23H31F3N6O2/c1-31-7-9-32(10-8-31)15-4-5-16(19(12-15)34-3)22(27)13-18(28-6-11-33-2)20-17(23(24,25)26)14-29-21(20)30-22/h4-5,12-13,28H,6-11,14,27H2,1-3H3,(H,29,30)
• InChIKey: HWNDYDPVADOWJP-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 87.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methoxyethyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)-2,7-dihydropyrrolo[2,3-b]pyridine-4,6-diamine?

The IUPAC name of 4-N-(2-methoxyethyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)-2,7-dihydropyrrolo[2,3-b]pyridine-4,6-diamine (CID 150494589) is 4-N-(2-methoxyethyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)-2,7-dihydropyrrolo[2,3-b]pyridine-4,6-diamine.

What is the SMILES notation for 4-N-(2-methoxyethyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)-2,7-dihydropyrrolo[2,3-b]pyridine-4,6-diamine?

The canonical SMILES for 4-N-(2-methoxyethyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)-2,7-dihydropyrrolo[2,3-b]pyridine-4,6-diamine is COCCNC1=CC(N)(c2ccc(N3CCN(C)CC3)cc2OC)NC2=NCC(C(F)(F)F)=C12.

What is the InChIKey of 4-N-(2-methoxyethyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)-2,7-dihydropyrrolo[2,3-b]pyridine-4,6-diamine?

The InChIKey is HWNDYDPVADOWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N6O2/c1-31-7-9-32(10-8-31)15-4-5-16(19(12-15)34-3)22(27)13-18(28-6-11-33-2)20-17(23(24,25)26)14-29-21(20)30-22/h4-5,12-13,28H,6-11,14,27H2,1-3H3,(H,29,30).

What are the key properties of 4-N-(2-methoxyethyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)-2,7-dihydropyrrolo[2,3-b]pyridine-4,6-diamine?

4-N-(2-methoxyethyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)-2,7-dihydropyrrolo[2,3-b]pyridine-4,6-diamine has a molecular weight of 480.54 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-methoxyethyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)-2,7-dihydropyrrolo[2,3-b]pyridine-4,6-diamine is sourced from PubChem (CID 150494589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).