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

C38H51ClFN7O6 — CID 163375052

IUPAC4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(OCCOCCOCCOCCOCCOC)ncc1-c1cc2c(NC3CCC(N)CC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
InChIInChI=1S/C38H51ClFN7O6/c1-3-26-21-36(53-19-18-52-17-16-51-15-14-50-13-12-49-11-10-48-2)43-23-31(26)27-20-35-37(45-30-7-5-29(41)6-8-30)32(24-44-47(35)25-27)38(42)46-34-22-28(40)4-9-33(34)39/h4,9,20-25,29-30,45H,3,5-8,10-19,41H2,1-2H3,(H2,42,46)
InChIKeyGXBCQVYTVBNWBR-UHFFFAOYSA-N
MW756.32 g/mol
LogP5.56
Rot. Bonds22

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

4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375052) has the molecular formula C38H51ClFN7O6 and a molecular weight of 756.32 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375052
Molecular FormulaC38H51ClFN7O6
Molecular Weight756.32 g/mol
Exact Mass755.36
IUPAC Name4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(OCCOCCOCCOCCOCCOC)ncc1-c1cc2c(NC3CCC(N)CC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
InChIInChI=1S/C38H51ClFN7O6/c1-3-26-21-36(53-19-18-52-17-16-51-15-14-50-13-12-49-11-10-48-2)43-23-31(26)27-20-35-37(45-30-7-5-29(41)6-8-30)32(24-44-47(35)25-27)38(42)46-34-22-28(40)4-9-33(34)39/h4,9,20-25,29-30,45H,3,5-8,10-19,41H2,1-2H3,(H2,42,46)
InChIKeyGXBCQVYTVBNWBR-UHFFFAOYSA-N
XLogP5.56
TPSA162.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.32
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375052) is 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(OCCOCCOCCOCCOCCOC)ncc1-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-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is GXBCQVYTVBNWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51ClFN7O6/c1-3-26-21-36(53-19-18-52-17-16-51-15-14-50-13-12-49-11-10-48-2)43-23-31(26)27-20-35-37(45-30-7-5-29(41)6-8-30)32(24-44-47(35)25-27)38(42)46-34-22-28(40)4-9-33(34)39/h4,9,20-25,29-30,45H,3,5-8,10-19,41H2,1-2H3,(H2,42,46).
What are the key properties of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 756.32 g/mol, XLogP of 5.56, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).