1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea

C24H23N7O2 — CID 143026262

IUPAC1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea
SMILESCc1c(NC(=O)NCCN)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C24H23N7O2/c1-16-21(30-24(32)27-12-11-25)15-31-23(16)22(17(13-26)14-28-31)29-18-7-9-20(10-8-18)33-19-5-3-2-4-6-19/h2-10,14-15,29H,11-12,25H2,1H3,(H2,27,30,32)
InChIKeyLYPXWZWQHHBZPP-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.13
Rot. Bonds7

About 1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea

1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea (PubChem CID 143026262) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea
PubChem CID143026262
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC Name1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea
SMILESCc1c(NC(=O)NCCN)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C24H23N7O2/c1-16-21(30-24(32)27-12-11-25)15-31-23(16)22(17(13-26)14-28-31)29-18-7-9-20(10-8-18)33-19-5-3-2-4-6-19/h2-10,14-15,29H,11-12,25H2,1H3,(H2,27,30,32)
InChIKeyLYPXWZWQHHBZPP-UHFFFAOYSA-N
XLogP4.13
TPSA129.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid
CID 22179522
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[4-(dimethylamino)butyl]urea
CID 20791458
2-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]-N-methylacetamide
CID 20791482
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylurea
CID 22179674
[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
CID 22179455
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea
CID 20791438
2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide
CID 20791656
methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791639
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea
CID 20791522
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 20791424
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[(2-hydroxycyclohexyl)methyl]urea
CID 20791441
2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791491

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea?
The IUPAC name of 1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea (CID 143026262) is 1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea.
What is the SMILES notation for 1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea?
The canonical SMILES for 1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea is Cc1c(NC(=O)NCCN)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea?
The InChIKey is LYPXWZWQHHBZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-16-21(30-24(32)27-12-11-25)15-31-23(16)22(17(13-26)14-28-31)29-18-7-9-20(10-8-18)33-19-5-3-2-4-6-19/h2-10,14-15,29H,11-12,25H2,1H3,(H2,27,30,32).
What are the key properties of 1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea?
1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea has a molecular weight of 441.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea is sourced from PubChem (CID 143026262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).