6-anilino-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile

C27H21N5O — CID 22179638

IUPAC6-anilino-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCc1c(Nc2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C27H21N5O/c1-19-25(30-21-8-4-2-5-9-21)18-32-27(19)26(20(16-28)17-29-32)31-22-12-14-24(15-13-22)33-23-10-6-3-7-11-23/h2-15,17-18,30-31H,1H3
InChIKeyZZNUJYMCCNXOLH-UHFFFAOYSA-N
MW431.50 g/mol
LogP6.79
Rot. Bonds6

About 6-anilino-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile

6-anilino-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 22179638) has the molecular formula C27H21N5O and a molecular weight of 431.50 g/mol. Its IUPAC name is 6-anilino-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-anilino-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID22179638
Molecular FormulaC27H21N5O
Molecular Weight431.50 g/mol
Exact Mass431.17
IUPAC Name6-anilino-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCc1c(Nc2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C27H21N5O/c1-19-25(30-21-8-4-2-5-9-21)18-32-27(19)26(20(16-28)17-29-32)31-22-12-14-24(15-13-22)33-23-10-6-3-7-11-23/h2-15,17-18,30-31H,1H3
InChIKeyZZNUJYMCCNXOLH-UHFFFAOYSA-N
XLogP6.79
TPSA74.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-anilino-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 6-anilino-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 22179638) is 6-anilino-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-anilino-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 6-anilino-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile is Cc1c(Nc2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 6-anilino-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is ZZNUJYMCCNXOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O/c1-19-25(30-21-8-4-2-5-9-21)18-32-27(19)26(20(16-28)17-29-32)31-22-12-14-24(15-13-22)33-23-10-6-3-7-11-23/h2-15,17-18,30-31H,1H3.
What are the key properties of 6-anilino-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
6-anilino-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 431.50 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 22179638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).