4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C26H29Cl2N5O2 — CID 21111178

IUPAC4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESCC(Oc1nc(-c2ccc(C(=O)NCCCN3CCCC3)cc2)cnc1N)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H29Cl2N5O2/c1-17(23-20(27)6-4-7-21(23)28)35-26-24(29)31-16-22(32-26)18-8-10-19(11-9-18)25(34)30-12-5-15-33-13-2-3-14-33/h4,6-11,16-17H,2-3,5,12-15H2,1H3,(H2,29,31)(H,30,34)
InChIKeyDYCFNCARNPWXNS-UHFFFAOYSA-N
MW514.46 g/mol
LogP5.39
Rot. Bonds9

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

4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 21111178) has the molecular formula C26H29Cl2N5O2 and a molecular weight of 514.46 g/mol. Its IUPAC name is 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID21111178
Molecular FormulaC26H29Cl2N5O2
Molecular Weight514.46 g/mol
Exact Mass513.17
IUPAC Name4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESCC(Oc1nc(-c2ccc(C(=O)NCCCN3CCCC3)cc2)cnc1N)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H29Cl2N5O2/c1-17(23-20(27)6-4-7-21(23)28)35-26-24(29)31-16-22(32-26)18-8-10-19(11-9-18)25(34)30-12-5-15-33-13-2-3-14-33/h4,6-11,16-17H,2-3,5,12-15H2,1H3,(H2,29,31)(H,30,34)
InChIKeyDYCFNCARNPWXNS-UHFFFAOYSA-N
XLogP5.39
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.46
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 21111178) is 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is CC(Oc1nc(-c2ccc(C(=O)NCCCN3CCCC3)cc2)cnc1N)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is DYCFNCARNPWXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O2/c1-17(23-20(27)6-4-7-21(23)28)35-26-24(29)31-16-22(32-26)18-8-10-19(11-9-18)25(34)30-12-5-15-33-13-2-3-14-33/h4,6-11,16-17H,2-3,5,12-15H2,1H3,(H2,29,31)(H,30,34).
What are the key properties of 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 514.46 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 21111178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).