(E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

C18H12ClN5O — CID 118267688

IUPAC(E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c[nH]c2ncc(-c3cnc4ccc(Cl)cc4c3)nc12
InChIInChI=1S/C18H12ClN5O/c19-13-2-3-14-11(6-13)5-12(8-21-14)15-9-23-18-17(24-15)10(7-22-18)1-4-16(20)25/h1-9H,(H2,20,25)(H,22,23)/b4-1+
InChIKeySTZNFPCLBPYDES-DAFODLJHSA-N
MW349.78 g/mol
LogP3.33
Rot. Bonds3

About (E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

(E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (PubChem CID 118267688) has the molecular formula C18H12ClN5O and a molecular weight of 349.78 g/mol. Its IUPAC name is (E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
PubChem CID118267688
Molecular FormulaC18H12ClN5O
Molecular Weight349.78 g/mol
Exact Mass349.07
IUPAC Name(E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c[nH]c2ncc(-c3cnc4ccc(Cl)cc4c3)nc12
InChIInChI=1S/C18H12ClN5O/c19-13-2-3-14-11(6-13)5-12(8-21-14)15-9-23-18-17(24-15)10(7-22-18)1-4-16(20)25/h1-9H,(H2,20,25)(H,22,23)/b4-1+
InChIKeySTZNFPCLBPYDES-DAFODLJHSA-N
XLogP3.33
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705547
(E)-3-[2-(4-fluoro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705548
(E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267793
(E)-3-[2-(4-ethylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 144894358
(E)-3-[2-(3-acetylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118264175
(E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267527
(E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267669
(E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 123582062
(E)-3-[2-(6-ethoxy-5-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705550
(E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267521
(E)-3-[2-[6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118268014
(E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122697222

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (CID 118267688) is (E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is NC(=O)/C=C/c1c[nH]c2ncc(-c3cnc4ccc(Cl)cc4c3)nc12.
What is the InChIKey of (E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The InChIKey is STZNFPCLBPYDES-DAFODLJHSA-N. The full InChI is InChI=1S/C18H12ClN5O/c19-13-2-3-14-11(6-13)5-12(8-21-14)15-9-23-18-17(24-15)10(7-22-18)1-4-16(20)25/h1-9H,(H2,20,25)(H,22,23)/b4-1+.
What are the key properties of (E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
(E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide has a molecular weight of 349.78 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is sourced from PubChem (CID 118267688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).