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

C26H28Cl2FN5O3 — CID 21111092

IUPAC3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCC(Oc1nc(-c2cccc(C(=O)NCCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H28Cl2FN5O3/c1-16(22-19(27)6-7-20(29)23(22)28)37-26-24(30)32-15-21(33-26)17-4-2-5-18(14-17)25(35)31-8-3-9-34-10-12-36-13-11-34/h2,4-7,14-16H,3,8-13H2,1H3,(H2,30,32)(H,31,35)
InChIKeyNIAOMTZRLSFTPV-UHFFFAOYSA-N
MW548.45 g/mol
LogP4.76
Rot. Bonds9

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

3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 21111092) has the molecular formula C26H28Cl2FN5O3 and a molecular weight of 548.45 g/mol. Its IUPAC name is 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID21111092
Molecular FormulaC26H28Cl2FN5O3
Molecular Weight548.45 g/mol
Exact Mass547.16
IUPAC Name3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCC(Oc1nc(-c2cccc(C(=O)NCCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H28Cl2FN5O3/c1-16(22-19(27)6-7-20(29)23(22)28)37-26-24(30)32-15-21(33-26)17-4-2-5-18(14-17)25(35)31-8-3-9-34-10-12-36-13-11-34/h2,4-7,14-16H,3,8-13H2,1H3,(H2,30,32)(H,31,35)
InChIKeyNIAOMTZRLSFTPV-UHFFFAOYSA-N
XLogP4.76
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 21111092) is 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide is CC(Oc1nc(-c2cccc(C(=O)NCCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is NIAOMTZRLSFTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN5O3/c1-16(22-19(27)6-7-20(29)23(22)28)37-26-24(30)32-15-21(33-26)17-4-2-5-18(14-17)25(35)31-8-3-9-34-10-12-36-13-11-34/h2,4-7,14-16H,3,8-13H2,1H3,(H2,30,32)(H,31,35).
What are the key properties of 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 548.45 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 21111092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).