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

C25H27Cl2FN6O2 — CID 21111334

IUPAC[6-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(Oc1nc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H27Cl2FN6O2/c1-14(2)33-8-10-34(11-9-33)25(35)16-4-7-19(30-12-16)20-13-31-23(29)24(32-20)36-15(3)21-17(26)5-6-18(28)22(21)27/h4-7,12-15H,8-11H2,1-3H3,(H2,29,31)
InChIKeySKLSFPPQMIPPEZ-UHFFFAOYSA-N
MW533.44 g/mol
LogP4.87
Rot. Bonds6

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

[6-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 21111334) has the molecular formula C25H27Cl2FN6O2 and a molecular weight of 533.44 g/mol. Its IUPAC name is [6-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID21111334
Molecular FormulaC25H27Cl2FN6O2
Molecular Weight533.44 g/mol
Exact Mass532.16
IUPAC Name[6-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(Oc1nc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H27Cl2FN6O2/c1-14(2)33-8-10-34(11-9-33)25(35)16-4-7-19(30-12-16)20-13-31-23(29)24(32-20)36-15(3)21-17(26)5-6-18(28)22(21)27/h4-7,12-15H,8-11H2,1-3H3,(H2,29,31)
InChIKeySKLSFPPQMIPPEZ-UHFFFAOYSA-N
XLogP4.87
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.44
LogP ≤ 54.87
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 [6-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [6-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 21111334) is [6-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(Oc1nc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [6-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is SKLSFPPQMIPPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2FN6O2/c1-14(2)33-8-10-34(11-9-33)25(35)16-4-7-19(30-12-16)20-13-31-23(29)24(32-20)36-15(3)21-17(26)5-6-18(28)22(21)27/h4-7,12-15H,8-11H2,1-3H3,(H2,29,31).
What are the key properties of [6-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[6-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 533.44 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 21111334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).