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

C21H21N5O3 — CID 118641500

IUPACN-[3-[[7-[2-(cyclobutylamino)-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(CC(=O)NC4CCC4)c3n2)c1
InChIInChI=1S/C21H21N5O3/c1-2-17(27)25-15-7-4-8-16(10-15)29-19-12-23-21-20(26-19)13(11-22-21)9-18(28)24-14-5-3-6-14/h2,4,7-8,10-12,14H,1,3,5-6,9H2,(H,22,23)(H,24,28)(H,25,27)
InChIKeyJOIKBUVLTHWNNS-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.09
Rot. Bonds7

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

N-[3-[[7-[2-(cyclobutylamino)-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (PubChem CID 118641500) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[3-[[7-[2-(cyclobutylamino)-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[7-[2-(cyclobutylamino)-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
PubChem CID118641500
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-[3-[[7-[2-(cyclobutylamino)-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(CC(=O)NC4CCC4)c3n2)c1
InChIInChI=1S/C21H21N5O3/c1-2-17(27)25-15-7-4-8-16(10-15)29-19-12-23-21-20(26-19)13(11-22-21)9-18(28)24-14-5-3-6-14/h2,4,7-8,10-12,14H,1,3,5-6,9H2,(H,22,23)(H,24,28)(H,25,27)
InChIKeyJOIKBUVLTHWNNS-UHFFFAOYSA-N
XLogP3.09
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118641797
N-[3-[[7-[4-(aminomethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641812
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-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641653
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-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641559
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
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-(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-[2-(cyclobutylamino)-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[7-[2-(cyclobutylamino)-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (CID 118641500) is N-[3-[[7-[2-(cyclobutylamino)-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[7-[2-(cyclobutylamino)-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[7-[2-(cyclobutylamino)-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(CC(=O)NC4CCC4)c3n2)c1.
What is the InChIKey of N-[3-[[7-[2-(cyclobutylamino)-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is JOIKBUVLTHWNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-2-17(27)25-15-7-4-8-16(10-15)29-19-12-23-21-20(26-19)13(11-22-21)9-18(28)24-14-5-3-6-14/h2,4,7-8,10-12,14H,1,3,5-6,9H2,(H,22,23)(H,24,28)(H,25,27).
What are the key properties of N-[3-[[7-[2-(cyclobutylamino)-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[7-[2-(cyclobutylamino)-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 391.43 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[7-[2-(cyclobutylamino)-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118641500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).