[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone

C25H25Cl2FN4O2 — CID 21110882

IUPAC[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(Oc1cc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H25Cl2FN4O2/c1-15(22-19(26)7-8-20(28)23(22)27)34-21-13-18(14-30-24(21)29)16-3-5-17(6-4-16)25(33)32-11-9-31(2)10-12-32/h3-8,13-15H,9-12H2,1-2H3,(H2,29,30)
InChIKeyGCHURKJETQITJF-UHFFFAOYSA-N
MW503.41 g/mol
LogP5.30
Rot. Bonds5

About [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 21110882) has the molecular formula C25H25Cl2FN4O2 and a molecular weight of 503.41 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID21110882
Molecular FormulaC25H25Cl2FN4O2
Molecular Weight503.41 g/mol
Exact Mass502.13
IUPAC Name[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(Oc1cc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H25Cl2FN4O2/c1-15(22-19(26)7-8-20(28)23(22)27)34-21-13-18(14-30-24(21)29)16-3-5-17(6-4-16)25(33)32-11-9-31(2)10-12-32/h3-8,13-15H,9-12H2,1-2H3,(H2,29,30)
InChIKeyGCHURKJETQITJF-UHFFFAOYSA-N
XLogP5.30
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.41
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 21110882) is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone is CC(Oc1cc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GCHURKJETQITJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN4O2/c1-15(22-19(26)7-8-20(28)23(22)27)34-21-13-18(14-30-24(21)29)16-3-5-17(6-4-16)25(33)32-11-9-31(2)10-12-32/h3-8,13-15H,9-12H2,1-2H3,(H2,29,30).
What are the key properties of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 503.41 g/mol, XLogP of 5.30, 5 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-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 21110882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).