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

C25H26Cl2FN5O3 — CID 91295817

IUPAC3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESNc1ncc(-c2cccc(C(=O)NCCN3CCOCC3)c2)nc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H26Cl2FN5O3/c26-19-4-5-20(28)22(27)18(19)6-11-36-25-23(29)31-15-21(32-25)16-2-1-3-17(14-16)24(34)30-7-8-33-9-12-35-13-10-33/h1-5,14-15H,6-13H2,(H2,29,31)(H,30,34)
InChIKeyBCMOJWVNJYCGFT-UHFFFAOYSA-N
MW534.42 g/mol
LogP3.86
Rot. Bonds9

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

3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 91295817) has the molecular formula C25H26Cl2FN5O3 and a molecular weight of 534.42 g/mol. Its IUPAC name is 3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID91295817
Molecular FormulaC25H26Cl2FN5O3
Molecular Weight534.42 g/mol
Exact Mass533.14
IUPAC Name3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESNc1ncc(-c2cccc(C(=O)NCCN3CCOCC3)c2)nc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H26Cl2FN5O3/c26-19-4-5-20(28)22(27)18(19)6-11-36-25-23(29)31-15-21(32-25)16-2-1-3-17(14-16)24(34)30-7-8-33-9-12-35-13-10-33/h1-5,14-15H,6-13H2,(H2,29,31)(H,30,34)
InChIKeyBCMOJWVNJYCGFT-UHFFFAOYSA-N
XLogP3.86
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.42
LogP ≤ 53.86
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 3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide (CID 91295817) is 3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide is Nc1ncc(-c2cccc(C(=O)NCCN3CCOCC3)c2)nc1OCCc1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is BCMOJWVNJYCGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN5O3/c26-19-4-5-20(28)22(27)18(19)6-11-36-25-23(29)31-15-21(32-25)16-2-1-3-17(14-16)24(34)30-7-8-33-9-12-35-13-10-33/h1-5,14-15H,6-13H2,(H2,29,31)(H,30,34).
What are the key properties of 3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide?
3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 534.42 g/mol, XLogP of 3.86, 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-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 91295817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).