5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile

C22H18N4O3 — CID 72943813

IUPAC5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4ccc(OC)c(OC)c4)nc23)cc1C#N
InChIInChI=1S/C22H18N4O3/c1-27-18-6-4-13(8-15(18)10-23)16-11-24-22-21(16)26-17(12-25-22)14-5-7-19(28-2)20(9-14)29-3/h4-9,11-12H,1-3H3,(H,24,25)
InChIKeyGRLLJXXJXQMMHK-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.19
Rot. Bonds5

About 5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile

5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile (PubChem CID 72943813) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile
PubChem CID72943813
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4ccc(OC)c(OC)c4)nc23)cc1C#N
InChIInChI=1S/C22H18N4O3/c1-27-18-6-4-13(8-15(18)10-23)16-11-24-22-21(16)26-17(12-25-22)14-5-7-19(28-2)20(9-14)29-3/h4-9,11-12H,1-3H3,(H,24,25)
InChIKeyGRLLJXXJXQMMHK-UHFFFAOYSA-N
XLogP4.19
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile (CID 72943813) is 5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile is COc1ccc(-c2c[nH]c3ncc(-c4ccc(OC)c(OC)c4)nc23)cc1C#N.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile?
The InChIKey is GRLLJXXJXQMMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-27-18-6-4-13(8-15(18)10-23)16-11-24-22-21(16)26-17(12-25-22)14-5-7-19(28-2)20(9-14)29-3/h4-9,11-12H,1-3H3,(H,24,25).
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile?
5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile has a molecular weight of 386.41 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 72943813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).