6-[2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C33H41N7O2 — CID 163375039

About 6-[2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

6-[2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375039) has the molecular formula C33H41N7O2 and a molecular weight of 567.74 g/mol. Its IUPAC name is 6-[2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 6-[2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375039
• Molecular Formula: C33H41N7O2
• Molecular Weight: 567.74 g/mol
• Exact Mass: 567.33
• IUPAC Name: 6-[2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccccc3N3CCC(N(C)C)CC3)cc2c1N[C@@H]1CCOC1
• InChI: InChI=1S/C33H41N7O2/c1-4-22-17-26(41)9-10-29(22)37-33(34)28-19-35-40-20-23(18-31(40)32(28)36-24-13-16-42-21-24)27-7-5-6-8-30(27)39-14-11-25(12-15-39)38(2)3/h5-10,17-20,24-25,36,41H,4,11-16,21H2,1-3H3,(H2,34,37)/t24-/m1/s1
• InChIKey: NKXLQXSOQDKHHY-XMMPIXPASA-N
• XLogP: 5.04
• TPSA: 103.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.74
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
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 6-[2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 6-[2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375039) is 6-[2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

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

The canonical SMILES for 6-[2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccccc3N3CCC(N(C)C)CC3)cc2c1N[C@@H]1CCOC1.

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

The InChIKey is NKXLQXSOQDKHHY-XMMPIXPASA-N. The full InChI is InChI=1S/C33H41N7O2/c1-4-22-17-26(41)9-10-29(22)37-33(34)28-19-35-40-20-23(18-31(40)32(28)36-24-13-16-42-21-24)27-7-5-6-8-30(27)39-14-11-25(12-15-39)38(2)3/h5-10,17-20,24-25,36,41H,4,11-16,21H2,1-3H3,(H2,34,37)/t24-/m1/s1.

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

6-[2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 567.74 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).