N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C27H30N6O3 — CID 163375940

About N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375940) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375940
• Molecular Formula: C27H30N6O3
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.24
• IUPAC Name: N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnccc3C)cc2c1N[C@@H]1COCC[C@H]1O
• InChI: InChI=1S/C27H30N6O3/c1-3-17-10-19(34)4-5-22(17)32-27(28)21-13-30-33-14-18(20-12-29-8-6-16(20)2)11-24(33)26(21)31-23-15-36-9-7-25(23)35/h4-6,8,10-14,23,25,31,34-35H,3,7,9,15H2,1-2H3,(H2,28,32)/t23-,25-/m1/s1
• InChIKey: RMZUZEKNCPUAQL-ILBGXUMGSA-N
• XLogP: 3.57
• TPSA: 130.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375940) is N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnccc3C)cc2c1N[C@@H]1COCC[C@H]1O.

What is the InChIKey of N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is RMZUZEKNCPUAQL-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-3-17-10-19(34)4-5-22(17)32-27(28)21-13-30-33-14-18(20-12-29-8-6-16(20)2)11-24(33)26(21)31-23-15-36-9-7-25(23)35/h4-6,8,10-14,23,25,31,34-35H,3,7,9,15H2,1-2H3,(H2,28,32)/t23-,25-/m1/s1.

What are the key properties of N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 486.58 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).