N-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide

C23H19N7O2 — CID 118641690

IUPACN-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4cc(NCCC#N)ccn4)c3n2)c1
InChIInChI=1S/C23H19N7O2/c1-2-20(31)29-16-5-3-6-17(11-16)32-21-14-28-23-22(30-21)18(13-27-23)19-12-15(7-10-26-19)25-9-4-8-24/h2-3,5-7,10-14H,1,4,9H2,(H,25,26)(H,27,28)(H,29,31)
InChIKeyQAVFVTNRCZWKQO-UHFFFAOYSA-N
MW425.45 g/mol
LogP4.26
Rot. Bonds8

About N-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide

N-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (PubChem CID 118641690) has the molecular formula C23H19N7O2 and a molecular weight of 425.45 g/mol. Its IUPAC name is N-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
PubChem CID118641690
Molecular FormulaC23H19N7O2
Molecular Weight425.45 g/mol
Exact Mass425.16
IUPAC NameN-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4cc(NCCC#N)ccn4)c3n2)c1
InChIInChI=1S/C23H19N7O2/c1-2-20(31)29-16-5-3-6-17(11-16)32-21-14-28-23-22(30-21)18(13-27-23)19-12-15(7-10-26-19)25-9-4-8-24/h2-3,5-7,10-14H,1,4,9H2,(H,25,26)(H,27,28)(H,29,31)
InChIKeyQAVFVTNRCZWKQO-UHFFFAOYSA-N
XLogP4.26
TPSA128.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[7-(6-pyridin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641473
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-[4-(aminomethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641812
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-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641653
2-fluoro-4-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
CID 118641701
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-(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-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641559
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-(4-amino-6-oxo-1H-pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641657
N-[3-[[7-(1H-indazol-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641773

Frequently Asked Questions

What is the IUPAC name of N-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (CID 118641690) is N-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4cc(NCCC#N)ccn4)c3n2)c1.
What is the InChIKey of N-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is QAVFVTNRCZWKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O2/c1-2-20(31)29-16-5-3-6-17(11-16)32-21-14-28-23-22(30-21)18(13-27-23)19-12-15(7-10-26-19)25-9-4-8-24/h2-3,5-7,10-14H,1,4,9H2,(H,25,26)(H,27,28)(H,29,31).
What are the key properties of N-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 425.45 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118641690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).