6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C26H29BrFN5O2 — CID 163375275

IUPAC6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)c(F)cc1/N=C(/N)c1cnn2cc(Br)cc2c1NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H29BrFN5O2/c1-2-14-5-22(34)19(28)7-20(14)31-25(29)18-11-30-33-12-17(27)6-21(33)24(18)32-23-15-3-13-4-16(23)10-26(35,8-13)9-15/h5-7,11-13,15-16,23,32,34-35H,2-4,8-10H2,1H3,(H2,29,31)
InChIKeyDTSWGBJUHIKQQV-UHFFFAOYSA-N
MW542.45 g/mol
LogP4.89
Rot. Bonds5

About 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375275) has the molecular formula C26H29BrFN5O2 and a molecular weight of 542.45 g/mol. Its IUPAC name is 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375275
Molecular FormulaC26H29BrFN5O2
Molecular Weight542.45 g/mol
Exact Mass541.15
IUPAC Name6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)c(F)cc1/N=C(/N)c1cnn2cc(Br)cc2c1NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H29BrFN5O2/c1-2-14-5-22(34)19(28)7-20(14)31-25(29)18-11-30-33-12-17(27)6-21(33)24(18)32-23-15-3-13-4-16(23)10-26(35,8-13)9-15/h5-7,11-13,15-16,23,32,34-35H,2-4,8-10H2,1H3,(H2,29,31)
InChIKeyDTSWGBJUHIKQQV-UHFFFAOYSA-N
XLogP4.89
TPSA108.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.45
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375275) is 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)c(F)cc1/N=C(/N)c1cnn2cc(Br)cc2c1NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is DTSWGBJUHIKQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrFN5O2/c1-2-14-5-22(34)19(28)7-20(14)31-25(29)18-11-30-33-12-17(27)6-21(33)24(18)32-23-15-3-13-4-16(23)10-26(35,8-13)9-15/h5-7,11-13,15-16,23,32,34-35H,2-4,8-10H2,1H3,(H2,29,31).
What are the key properties of 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 542.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).