4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-(2-morpholin-4-ylethyl)benzamide

C25H26Cl2FN5O3 — CID 142774243

IUPAC4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-(2-morpholin-4-ylethyl)benzamide
SMILESCC(Oc1nc(-c2ccc(C(N)=O)cc2CCN2CCOCC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H26Cl2FN5O3/c1-14(21-18(26)4-5-19(28)22(21)27)36-25-23(29)31-13-20(32-25)17-3-2-16(24(30)34)12-15(17)6-7-33-8-10-35-11-9-33/h2-5,12-14H,6-11H2,1H3,(H2,29,31)(H2,30,34)
InChIKeyREEOPOCMHGEMFA-UHFFFAOYSA-N
MW534.42 g/mol
LogP4.29
Rot. Bonds8

About 4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-(2-morpholin-4-ylethyl)benzamide

4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-(2-morpholin-4-ylethyl)benzamide (PubChem CID 142774243) has the molecular formula C25H26Cl2FN5O3 and a molecular weight of 534.42 g/mol. Its IUPAC name is 4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-(2-morpholin-4-ylethyl)benzamide
PubChem CID142774243
Molecular FormulaC25H26Cl2FN5O3
Molecular Weight534.42 g/mol
Exact Mass533.14
IUPAC Name4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-(2-morpholin-4-ylethyl)benzamide
SMILESCC(Oc1nc(-c2ccc(C(N)=O)cc2CCN2CCOCC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H26Cl2FN5O3/c1-14(21-18(26)4-5-19(28)22(21)27)36-25-23(29)31-13-20(32-25)17-3-2-16(24(30)34)12-15(17)6-7-33-8-10-35-11-9-33/h2-5,12-14H,6-11H2,1H3,(H2,29,31)(H2,30,34)
InChIKeyREEOPOCMHGEMFA-UHFFFAOYSA-N
XLogP4.29
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.42
LogP ≤ 54.29
H-Bond Donors ≤ 52
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 4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-(2-morpholin-4-ylethyl)benzamide (CID 142774243) is 4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-(2-morpholin-4-ylethyl)benzamide is CC(Oc1nc(-c2ccc(C(N)=O)cc2CCN2CCOCC2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is REEOPOCMHGEMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN5O3/c1-14(21-18(26)4-5-19(28)22(21)27)36-25-23(29)31-13-20(32-25)17-3-2-16(24(30)34)12-15(17)6-7-33-8-10-35-11-9-33/h2-5,12-14H,6-11H2,1H3,(H2,29,31)(H2,30,34).
What are the key properties of 4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-(2-morpholin-4-ylethyl)benzamide?
4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 534.42 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 142774243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).