3-cyano-5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide

C28H28N6O3 — CID 22473189

IUPAC3-cyano-5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
SMILESCc1c(C(=O)NCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C28H28N6O3/c1-20-25(28(35)30-11-12-33-13-15-36-16-14-33)19-34-27(20)26(21(17-29)18-31-34)32-22-7-9-24(10-8-22)37-23-5-3-2-4-6-23/h2-10,18-19,32H,11-16H2,1H3,(H,30,35)
InChIKeyZSKMOWMAENRNKS-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.11
Rot. Bonds8

About 3-cyano-5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide

3-cyano-5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide (PubChem CID 22473189) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-cyano-5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide.

Molecular Properties

Compound Name3-cyano-5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
PubChem CID22473189
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name3-cyano-5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
SMILESCc1c(C(=O)NCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C28H28N6O3/c1-20-25(28(35)30-11-12-33-13-15-36-16-14-33)19-34-27(20)26(21(17-29)18-31-34)32-22-7-9-24(10-8-22)37-23-5-3-2-4-6-23/h2-10,18-19,32H,11-16H2,1H3,(H,30,35)
InChIKeyZSKMOWMAENRNKS-UHFFFAOYSA-N
XLogP4.11
TPSA103.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)H-pyrazolo[1,5-a]pyridine-3-carboxamide
CID 11057969
5-(2-ethoxyethoxy)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 57400556
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
ethyl 3-cyano-4-(4-(2-methoxyphenoxy)phenylamino)-5-methylH-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791586
ethyl 3-cyano-5-((2-methoxyethoxy)methyl)-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791598
ethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791599

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide?
The IUPAC name of 3-cyano-5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide (CID 22473189) is 3-cyano-5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide.
What is the SMILES notation for 3-cyano-5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide?
The canonical SMILES for 3-cyano-5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide is Cc1c(C(=O)NCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 3-cyano-5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide?
The InChIKey is ZSKMOWMAENRNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-20-25(28(35)30-11-12-33-13-15-36-16-14-33)19-34-27(20)26(21(17-29)18-31-34)32-22-7-9-24(10-8-22)37-23-5-3-2-4-6-23/h2-10,18-19,32H,11-16H2,1H3,(H,30,35).
What are the key properties of 3-cyano-5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide?
3-cyano-5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide is sourced from PubChem (CID 22473189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).