4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C37H48ClFN6O6 — CID 163375643

IUPAC4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCc1cc(OCCOCCOCCOCCOCCO)ccc1-c1cc2c(NC3CCC(N)CC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
InChIInChI=1S/C37H48ClFN6O6/c1-25-20-30(51-19-18-50-17-16-49-15-14-48-13-12-47-11-10-46)7-8-31(25)26-21-35-36(43-29-5-3-28(40)4-6-29)32(23-42-45(35)24-26)37(41)44-34-22-27(39)2-9-33(34)38/h2,7-9,20-24,28-29,43,46H,3-6,10-19,40H2,1H3,(H2,41,44)
InChIKeyAHJCLESCQNWBGT-UHFFFAOYSA-N
MW727.28 g/mol
LogP5.26
Rot. Bonds20

About 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375643) has the molecular formula C37H48ClFN6O6 and a molecular weight of 727.28 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375643
Molecular FormulaC37H48ClFN6O6
Molecular Weight727.28 g/mol
Exact Mass726.33
IUPAC Name4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCc1cc(OCCOCCOCCOCCOCCO)ccc1-c1cc2c(NC3CCC(N)CC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
InChIInChI=1S/C37H48ClFN6O6/c1-25-20-30(51-19-18-50-17-16-49-15-14-48-13-12-47-11-10-46)7-8-31(25)26-21-35-36(43-29-5-3-28(40)4-6-29)32(23-42-45(35)24-26)37(41)44-34-22-27(39)2-9-33(34)38/h2,7-9,20-24,28-29,43,46H,3-6,10-19,40H2,1H3,(H2,41,44)
InChIKeyAHJCLESCQNWBGT-UHFFFAOYSA-N
XLogP5.26
TPSA160.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.28
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375643) is 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is Cc1cc(OCCOCCOCCOCCOCCO)ccc1-c1cc2c(NC3CCC(N)CC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1.
What is the InChIKey of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is AHJCLESCQNWBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48ClFN6O6/c1-25-20-30(51-19-18-50-17-16-49-15-14-48-13-12-47-11-10-46)7-8-31(25)26-21-35-36(43-29-5-3-28(40)4-6-29)32(23-42-45(35)24-26)37(41)44-34-22-27(39)2-9-33(34)38/h2,7-9,20-24,28-29,43,46H,3-6,10-19,40H2,1H3,(H2,41,44).
What are the key properties of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 727.28 g/mol, XLogP of 5.26, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).