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

C26H27ClF2N4O2 — CID 21110910

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

[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 21110910) has the molecular formula C26H27ClF2N4O2 and a molecular weight of 500.98 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
• PubChem CID: 21110910
• Molecular Formula: C26H27ClF2N4O2
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.18
• IUPAC Name: [4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
• SMILES: CCN1CCN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4c(F)ccc(F)c4Cl)c3)cc2)CC1
• InChI: InChI=1S/C26H27ClF2N4O2/c1-3-32-10-12-33(13-11-32)26(34)18-6-4-17(5-7-18)19-14-22(25(30)31-15-19)35-16(2)23-20(28)8-9-21(29)24(23)27/h4-9,14-16H,3,10-13H2,1-2H3,(H2,30,31)
• InChIKey: GDNMBLFQCIKWSG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	5.18
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-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone?

The IUPAC name of [4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone (CID 21110910) is [4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone.

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

The canonical SMILES for [4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4c(F)ccc(F)c4Cl)c3)cc2)CC1.

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

The InChIKey is GDNMBLFQCIKWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N4O2/c1-3-32-10-12-33(13-11-32)26(34)18-6-4-17(5-7-18)19-14-22(25(30)31-15-19)35-16(2)23-20(28)8-9-21(29)24(23)27/h4-9,14-16H,3,10-13H2,1-2H3,(H2,30,31).

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

[4-[6-amino-5-[1-(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 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 21110910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).