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

C23H23Cl2FN6O2 — CID 21111048

IUPAC[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(Oc1nc(-c2cc(C(=O)N3CCN(C)CC3)ccn2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H23Cl2FN6O2/c1-13(19-15(24)3-4-16(26)20(19)25)34-22-21(27)29-12-18(30-22)17-11-14(5-6-28-17)23(33)32-9-7-31(2)8-10-32/h3-6,11-13H,7-10H2,1-2H3,(H2,27,29)
InChIKeyHHMDGNUPNLLSKL-UHFFFAOYSA-N
MW505.38 g/mol
LogP4.09
Rot. Bonds5

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

[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 21111048) has the molecular formula C23H23Cl2FN6O2 and a molecular weight of 505.38 g/mol. Its IUPAC name is [2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID21111048
Molecular FormulaC23H23Cl2FN6O2
Molecular Weight505.38 g/mol
Exact Mass504.12
IUPAC Name[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(Oc1nc(-c2cc(C(=O)N3CCN(C)CC3)ccn2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H23Cl2FN6O2/c1-13(19-15(24)3-4-16(26)20(19)25)34-22-21(27)29-12-18(30-22)17-11-14(5-6-28-17)23(33)32-9-7-31(2)8-10-32/h3-6,11-13H,7-10H2,1-2H3,(H2,27,29)
InChIKeyHHMDGNUPNLLSKL-UHFFFAOYSA-N
XLogP4.09
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 21111048) is [2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone is CC(Oc1nc(-c2cc(C(=O)N3CCN(C)CC3)ccn2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HHMDGNUPNLLSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN6O2/c1-13(19-15(24)3-4-16(26)20(19)25)34-22-21(27)29-12-18(30-22)17-11-14(5-6-28-17)23(33)32-9-7-31(2)8-10-32/h3-6,11-13H,7-10H2,1-2H3,(H2,27,29).
What are the key properties of [2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 505.38 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 21111048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).