[4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone

C26H27ClF2N4O2 — CID 91263211

About [4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone

[4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 91263211) has the molecular formula C26H27ClF2N4O2 and a molecular weight of 500.98 g/mol. Its IUPAC name is [4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
• PubChem CID: 91263211
• Molecular Formula: C26H27ClF2N4O2
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.18
• IUPAC Name: [4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
• SMILES: CCN1CCN(C(=O)c2ccc(-c3cnc(N)c(OCCc4c(F)ccc(F)c4Cl)c3)cc2)CC1
• InChI: InChI=1S/C26H27ClF2N4O2/c1-2-32-10-12-33(13-11-32)26(34)18-5-3-17(4-6-18)19-15-23(25(30)31-16-19)35-14-9-20-21(28)7-8-22(29)24(20)27/h3-8,15-16H,2,9-14H2,1H3,(H2,30,31)
• InChIKey: RUZHRJSQOBRACB-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone?

The IUPAC name of [4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone (CID 91263211) is [4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccc(-c3cnc(N)c(OCCc4c(F)ccc(F)c4Cl)c3)cc2)CC1.

What is the InChIKey of [4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone?

The InChIKey is RUZHRJSQOBRACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N4O2/c1-2-32-10-12-33(13-11-32)26(34)18-5-3-17(4-6-18)19-15-23(25(30)31-16-19)35-14-9-20-21(28)7-8-22(29)24(20)27/h3-8,15-16H,2,9-14H2,1H3,(H2,30,31).

What are the key properties of [4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone?

[4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 500.98 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 91263211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).