3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide

C22H23N5O4 — CID 175274931

IUPAC3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide
SMILESC=CC(=O)N1CC(N(C)c2cnc(C(N)=O)c(C#Cc3cc(OC)cc(OC)c3)n2)C1
InChIInChI=1S/C22H23N5O4/c1-5-20(28)27-12-15(13-27)26(2)19-11-24-21(22(23)29)18(25-19)7-6-14-8-16(30-3)10-17(9-14)31-4/h5,8-11,15H,1,12-13H2,2-4H3,(H2,23,29)
InChIKeyIFPPGXPDRQNZRH-UHFFFAOYSA-N
MW421.46 g/mol
LogP0.83
Rot. Bonds6

About 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide

3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide (PubChem CID 175274931) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide
PubChem CID175274931
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide
SMILESC=CC(=O)N1CC(N(C)c2cnc(C(N)=O)c(C#Cc3cc(OC)cc(OC)c3)n2)C1
InChIInChI=1S/C22H23N5O4/c1-5-20(28)27-12-15(13-27)26(2)19-11-24-21(22(23)29)18(25-19)7-6-14-8-16(30-3)10-17(9-14)31-4/h5,8-11,15H,1,12-13H2,2-4H3,(H2,23,29)
InChIKeyIFPPGXPDRQNZRH-UHFFFAOYSA-N
XLogP0.83
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide (CID 175274931) is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide is C=CC(=O)N1CC(N(C)c2cnc(C(N)=O)c(C#Cc3cc(OC)cc(OC)c3)n2)C1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide?
The InChIKey is IFPPGXPDRQNZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-5-20(28)27-12-15(13-27)26(2)19-11-24-21(22(23)29)18(25-19)7-6-14-8-16(30-3)10-17(9-14)31-4/h5,8-11,15H,1,12-13H2,2-4H3,(H2,23,29).
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide?
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 175274931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).