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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Related Compounds

5-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 25072002
1-[3-Cyano-4-[4-(2-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
CID 20791410
1-(3-cyano-4-(4-(2-methoxyphenoxy)phenylamino)-5-methylH-pyrrolo[1,2-b]pyridazin-6-yl)-3-(2-morpholinoethyl)urea
CID 20791412
1-(3-cyano-4-(4-(3-methoxyphenoxy)phenylamino)-5-methylH-pyrrolo[1,2-b]pyridazin-6-yl)-3-(2-morpholinoethyl)urea
CID 20791416
{3-Cyano-4-[4-(2-methoxy-phenoxy)-phenylamino]-5-methyl-pyrrolo[1,2-b]pyridazin-6-yl}-carbamic acid 2-morpholin-4-yl-ethyl ester
CID 20791505
2-morpholinoethyl 3-cyano-4-(4-(3-methoxyphenoxy)phenylamino)-5-methylH-pyrrolo[1,2-b]pyridazin-6-ylcarbamate
CID 20791507
2-morpholinoethyl 3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-ylcarbamate
CID 20791510
3-acetamido-N-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)benzamide
CID 20791535
methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791639
1-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)-3-(2-morpholinoethyl)urea
CID 22179477
6-Amino-5-methyl-4-[(4-phenoxyphenyl)amino]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 22179488
5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 22179532

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).