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

C32H35FN6O3 — CID 163375881

IUPACN'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)c(F)cc1/N=C(/N)c1cnn2cc(-c3ccc(OC)nc3)cc2c1NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C32H35FN6O3/c1-3-18-9-27(40)24(33)10-25(18)37-31(34)23-15-36-39-16-22(19-4-5-28(42-2)35-14-19)8-26(39)30(23)38-29-20-6-17-7-21(29)13-32(41,11-17)12-20/h4-5,8-10,14-17,20-21,29,38,40-41H,3,6-7,11-13H2,1-2H3,(H2,34,37)
InChIKeyYAIUGYHODHYPHR-UHFFFAOYSA-N
MW570.67 g/mol
LogP5.20
Rot. Bonds7

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

N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375881) has the molecular formula C32H35FN6O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375881
Molecular FormulaC32H35FN6O3
Molecular Weight570.67 g/mol
Exact Mass570.28
IUPAC NameN'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)c(F)cc1/N=C(/N)c1cnn2cc(-c3ccc(OC)nc3)cc2c1NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C32H35FN6O3/c1-3-18-9-27(40)24(33)10-25(18)37-31(34)23-15-36-39-16-22(19-4-5-28(42-2)35-14-19)8-26(39)30(23)38-29-20-6-17-7-21(29)13-32(41,11-17)12-20/h4-5,8-10,14-17,20-21,29,38,40-41H,3,6-7,11-13H2,1-2H3,(H2,34,37)
InChIKeyYAIUGYHODHYPHR-UHFFFAOYSA-N
XLogP5.20
TPSA130.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375881) is N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)c(F)cc1/N=C(/N)c1cnn2cc(-c3ccc(OC)nc3)cc2c1NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is YAIUGYHODHYPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O3/c1-3-18-9-27(40)24(33)10-25(18)37-31(34)23-15-36-39-16-22(19-4-5-28(42-2)35-14-19)8-26(39)30(23)38-29-20-6-17-7-21(29)13-32(41,11-17)12-20/h4-5,8-10,14-17,20-21,29,38,40-41H,3,6-7,11-13H2,1-2H3,(H2,34,37).
What are the key properties of N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 570.67 g/mol, XLogP of 5.20, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).