3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide

C23H25N5O4 — CID 175274928

IUPAC3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide
SMILESC=CC(=O)C(Nc1cnc(C(N)=O)c(C#Cc2cc(OC)cc(OC)c2)n1)C1CCNC1
InChIInChI=1S/C23H25N5O4/c1-4-19(29)21(15-7-8-25-12-15)28-20-13-26-22(23(24)30)18(27-20)6-5-14-9-16(31-2)11-17(10-14)32-3/h4,9-11,13,15,21,25H,1,7-8,12H2,2-3H3,(H2,24,30)(H,27,28)
InChIKeyYWUAWASKCRLIOJ-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.14
Rot. Bonds8

About 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide

3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide (PubChem CID 175274928) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide
PubChem CID175274928
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide
SMILESC=CC(=O)C(Nc1cnc(C(N)=O)c(C#Cc2cc(OC)cc(OC)c2)n1)C1CCNC1
InChIInChI=1S/C23H25N5O4/c1-4-19(29)21(15-7-8-25-12-15)28-20-13-26-22(23(24)30)18(27-20)6-5-14-9-16(31-2)11-17(10-14)32-3/h4,9-11,13,15,21,25H,1,7-8,12H2,2-3H3,(H2,24,30)(H,27,28)
InChIKeyYWUAWASKCRLIOJ-UHFFFAOYSA-N
XLogP1.14
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide (CID 175274928) is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide is C=CC(=O)C(Nc1cnc(C(N)=O)c(C#Cc2cc(OC)cc(OC)c2)n1)C1CCNC1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide?
The InChIKey is YWUAWASKCRLIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-4-19(29)21(15-7-8-25-12-15)28-20-13-26-22(23(24)30)18(27-20)6-5-14-9-16(31-2)11-17(10-14)32-3/h4,9-11,13,15,21,25H,1,7-8,12H2,2-3H3,(H2,24,30)(H,27,28).
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide?
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 175274928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).