1-[6-[(7-quinolin-6-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]benzimidazol-1-yl]prop-2-en-1-one

C25H16N6O2 — CID 118641638

IUPAC1-[6-[(7-quinolin-6-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]benzimidazol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)n1cnc2ccc(Oc3cnc4[nH]cc(-c5ccc6ncccc6c5)c4n3)cc21
InChIInChI=1S/C25H16N6O2/c1-2-23(32)31-14-29-20-8-6-17(11-21(20)31)33-22-13-28-25-24(30-22)18(12-27-25)15-5-7-19-16(10-15)4-3-9-26-19/h2-14H,1H2,(H,27,28)
InChIKeyDSTBTGXNEHMQIW-UHFFFAOYSA-N
MW432.44 g/mol
LogP5.14
Rot. Bonds4

About 1-[6-[(7-quinolin-6-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]benzimidazol-1-yl]prop-2-en-1-one

1-[6-[(7-quinolin-6-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]benzimidazol-1-yl]prop-2-en-1-one (PubChem CID 118641638) has the molecular formula C25H16N6O2 and a molecular weight of 432.44 g/mol. Its IUPAC name is 1-[6-[(7-quinolin-6-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]benzimidazol-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[(7-quinolin-6-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]benzimidazol-1-yl]prop-2-en-1-one
PubChem CID118641638
Molecular FormulaC25H16N6O2
Molecular Weight432.44 g/mol
Exact Mass432.13
IUPAC Name1-[6-[(7-quinolin-6-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]benzimidazol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)n1cnc2ccc(Oc3cnc4[nH]cc(-c5ccc6ncccc6c5)c4n3)cc21
InChIInChI=1S/C25H16N6O2/c1-2-23(32)31-14-29-20-8-6-17(11-21(20)31)33-22-13-28-25-24(30-22)18(12-27-25)15-5-7-19-16(10-15)4-3-9-26-19/h2-14H,1H2,(H,27,28)
InChIKeyDSTBTGXNEHMQIW-UHFFFAOYSA-N
XLogP5.14
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(7-quinolin-6-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]benzimidazol-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[(7-quinolin-6-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]benzimidazol-1-yl]prop-2-en-1-one (CID 118641638) is 1-[6-[(7-quinolin-6-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]benzimidazol-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[(7-quinolin-6-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]benzimidazol-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[(7-quinolin-6-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]benzimidazol-1-yl]prop-2-en-1-one is C=CC(=O)n1cnc2ccc(Oc3cnc4[nH]cc(-c5ccc6ncccc6c5)c4n3)cc21.
What is the InChIKey of 1-[6-[(7-quinolin-6-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]benzimidazol-1-yl]prop-2-en-1-one?
The InChIKey is DSTBTGXNEHMQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N6O2/c1-2-23(32)31-14-29-20-8-6-17(11-21(20)31)33-22-13-28-25-24(30-22)18(12-27-25)15-5-7-19-16(10-15)4-3-9-26-19/h2-14H,1H2,(H,27,28).
What are the key properties of 1-[6-[(7-quinolin-6-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]benzimidazol-1-yl]prop-2-en-1-one?
1-[6-[(7-quinolin-6-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]benzimidazol-1-yl]prop-2-en-1-one has a molecular weight of 432.44 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(7-quinolin-6-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]benzimidazol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118641638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).