3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide

C24H25N5O4 — CID 175274930

IUPAC3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide
SMILESC=CC(=O)N1CC2(CC(Nc3cnc(C(N)=O)c(C#Cc4cc(OC)cc(OC)c4)n3)C2)C1
InChIInChI=1S/C24H25N5O4/c1-4-21(30)29-13-24(14-29)10-16(11-24)27-20-12-26-22(23(25)31)19(28-20)6-5-15-7-17(32-2)9-18(8-15)33-3/h4,7-9,12,16H,1,10-11,13-14H2,2-3H3,(H2,25,31)(H,27,28)
InChIKeyTWTPJUPNALCMHV-UHFFFAOYSA-N
MW447.50 g/mol
LogP1.58
Rot. Bonds6

About 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide

3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide (PubChem CID 175274930) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide
PubChem CID175274930
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide
SMILESC=CC(=O)N1CC2(CC(Nc3cnc(C(N)=O)c(C#Cc4cc(OC)cc(OC)c4)n3)C2)C1
InChIInChI=1S/C24H25N5O4/c1-4-21(30)29-13-24(14-29)10-16(11-24)27-20-12-26-22(23(25)31)19(28-20)6-5-15-7-17(32-2)9-18(8-15)33-3/h4,7-9,12,16H,1,10-11,13-14H2,2-3H3,(H2,25,31)(H,27,28)
InChIKeyTWTPJUPNALCMHV-UHFFFAOYSA-N
XLogP1.58
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.58
H-Bond Donors ≤ 52
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-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide (CID 175274930) is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide is C=CC(=O)N1CC2(CC(Nc3cnc(C(N)=O)c(C#Cc4cc(OC)cc(OC)c4)n3)C2)C1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide?
The InChIKey is TWTPJUPNALCMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-4-21(30)29-13-24(14-29)10-16(11-24)27-20-12-26-22(23(25)31)19(28-20)6-5-15-7-17(32-2)9-18(8-15)33-3/h4,7-9,12,16H,1,10-11,13-14H2,2-3H3,(H2,25,31)(H,27,28).
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide?
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 175274930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).