3-[2-[3-(diethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal

C21H26N4O — CID 87521107

IUPAC3-[2-[3-(diethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
SMILESCCN(CC)c1cccc(-c2cnc3[nH]cc(CC(C)(C)C=O)c3n2)c1
InChIInChI=1S/C21H26N4O/c1-5-25(6-2)17-9-7-8-15(10-17)18-13-23-20-19(24-18)16(12-22-20)11-21(3,4)14-26/h7-10,12-14H,5-6,11H2,1-4H3,(H,22,23)
InChIKeyUUPQGQGLVXWANK-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.24
Rot. Bonds7

About 3-[2-[3-(diethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal

3-[2-[3-(diethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal (PubChem CID 87521107) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-[2-[3-(diethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[2-[3-(diethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
PubChem CID87521107
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name3-[2-[3-(diethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
SMILESCCN(CC)c1cccc(-c2cnc3[nH]cc(CC(C)(C)C=O)c3n2)c1
InChIInChI=1S/C21H26N4O/c1-5-25(6-2)17-9-7-8-15(10-17)18-13-23-20-19(24-18)16(12-22-20)11-21(3,4)14-26/h7-10,12-14H,5-6,11H2,1-4H3,(H,22,23)
InChIKeyUUPQGQGLVXWANK-UHFFFAOYSA-N
XLogP4.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(diethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The IUPAC name of 3-[2-[3-(diethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal (CID 87521107) is 3-[2-[3-(diethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[2-[3-(diethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The canonical SMILES for 3-[2-[3-(diethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal is CCN(CC)c1cccc(-c2cnc3[nH]cc(CC(C)(C)C=O)c3n2)c1.
What is the InChIKey of 3-[2-[3-(diethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The InChIKey is UUPQGQGLVXWANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-5-25(6-2)17-9-7-8-15(10-17)18-13-23-20-19(24-18)16(12-22-20)11-21(3,4)14-26/h7-10,12-14H,5-6,11H2,1-4H3,(H,22,23).
What are the key properties of 3-[2-[3-(diethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
3-[2-[3-(diethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal has a molecular weight of 350.47 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(diethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal is sourced from PubChem (CID 87521107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).