6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carbonitrile

C21H22N4O — CID 171525250

IUPAC6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carbonitrile
SMILESCOc1ccc(C)c(-c2c(N)c(C#N)c3cc(C)c(C4CC4)nn23)c1C
InChIInChI=1S/C21H22N4O/c1-11-5-8-17(26-4)13(3)18(11)21-19(23)15(10-22)16-9-12(2)20(14-6-7-14)24-25(16)21/h5,8-9,14H,6-7,23H2,1-4H3
InChIKeyWEHGLZZPYZYQCU-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.27
Rot. Bonds3

About 6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carbonitrile

6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carbonitrile (PubChem CID 171525250) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carbonitrile.

Molecular Properties

Compound Name6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carbonitrile
PubChem CID171525250
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carbonitrile
SMILESCOc1ccc(C)c(-c2c(N)c(C#N)c3cc(C)c(C4CC4)nn23)c1C
InChIInChI=1S/C21H22N4O/c1-11-5-8-17(26-4)13(3)18(11)21-19(23)15(10-22)16-9-12(2)20(14-6-7-14)24-25(16)21/h5,8-9,14H,6-7,23H2,1-4H3
InChIKeyWEHGLZZPYZYQCU-UHFFFAOYSA-N
XLogP4.27
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carbonitrile?
The IUPAC name of 6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carbonitrile (CID 171525250) is 6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carbonitrile.
What is the SMILES notation for 6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carbonitrile?
The canonical SMILES for 6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carbonitrile is COc1ccc(C)c(-c2c(N)c(C#N)c3cc(C)c(C4CC4)nn23)c1C.
What is the InChIKey of 6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carbonitrile?
The InChIKey is WEHGLZZPYZYQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-11-5-8-17(26-4)13(3)18(11)21-19(23)15(10-22)16-9-12(2)20(14-6-7-14)24-25(16)21/h5,8-9,14H,6-7,23H2,1-4H3.
What are the key properties of 6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carbonitrile?
6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carbonitrile has a molecular weight of 346.43 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carbonitrile is sourced from PubChem (CID 171525250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).