N-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide

C24H21N5O4 — CID 118641653

IUPACN-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4cccc(NC(=O)COC)c4)c3n2)c1
InChIInChI=1S/C24H21N5O4/c1-3-20(30)27-17-8-5-9-18(11-17)33-22-13-26-24-23(29-22)19(12-25-24)15-6-4-7-16(10-15)28-21(31)14-32-2/h3-13H,1,14H2,2H3,(H,25,26)(H,27,30)(H,28,31)
InChIKeySJBUZQNWYMRLJZ-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.13
Rot. Bonds8

About N-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide

N-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (PubChem CID 118641653) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is N-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
PubChem CID118641653
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC NameN-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4cccc(NC(=O)COC)c4)c3n2)c1
InChIInChI=1S/C24H21N5O4/c1-3-20(30)27-17-8-5-9-18(11-17)33-22-13-26-24-23(29-22)19(12-25-24)15-6-4-7-16(10-15)28-21(31)14-32-2/h3-13H,1,14H2,2H3,(H,25,26)(H,27,30)(H,28,31)
InChIKeySJBUZQNWYMRLJZ-UHFFFAOYSA-N
XLogP4.13
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[7-[4-(aminomethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641812
N-[3-[[7-(4-fluoro-3-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118627698
N-[3-[[7-(6-pyridin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641473
N-[3-[[7-[6-(1H-pyrazol-4-yl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641640
N-[3-[[7-(1H-indazol-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641773
2-fluoro-4-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
CID 118641701
N-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
CID 118641519
N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641494
N-[3-[[7-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641778
N-[3-[[7-[1-(2-phenoxyethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641632
2-cyano-N-[3-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-indol-5-yl]acetamide
CID 118641545
N-[3-[[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641617

Frequently Asked Questions

What is the IUPAC name of N-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (CID 118641653) is N-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4cccc(NC(=O)COC)c4)c3n2)c1.
What is the InChIKey of N-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is SJBUZQNWYMRLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-3-20(30)27-17-8-5-9-18(11-17)33-22-13-26-24-23(29-22)19(12-25-24)15-6-4-7-16(10-15)28-21(31)14-32-2/h3-13H,1,14H2,2H3,(H,25,26)(H,27,30)(H,28,31).
What are the key properties of N-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 443.46 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118641653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).