N-[(2S)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]-6-chloro-8-(dimethylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C20H25ClN6O3 — CID 164786215

About N-[(2S)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]-6-chloro-8-(dimethylamino)imidazo[1,2-b]pyridazine-3-carboxamide

N-[(2S)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]-6-chloro-8-(dimethylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 164786215) has the molecular formula C20H25ClN6O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is N-[(2S)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]-6-chloro-8-(dimethylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]-6-chloro-8-(dimethylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 164786215
• Molecular Formula: C20H25ClN6O3
• Molecular Weight: 432.91 g/mol
• Exact Mass: 432.17
• IUPAC Name: N-[(2S)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]-6-chloro-8-(dimethylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: COc1ccc(COC[C@H](C)NC(=O)c2cnc3c(N(C)C)cc(Cl)nn23)cc1N
• InChI: InChI=1S/C20H25ClN6O3/c1-12(10-30-11-13-5-6-17(29-4)14(22)7-13)24-20(28)16-9-23-19-15(26(2)3)8-18(21)25-27(16)19/h5-9,12H,10-11,22H2,1-4H3,(H,24,28)/t12-/m0/s1
• InChIKey: VBTZWQMFVCBHEP-LBPRGKRZSA-N
• XLogP: 2.37
• TPSA: 107.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.91
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]-6-chloro-8-(dimethylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-[(2S)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]-6-chloro-8-(dimethylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 164786215) is N-[(2S)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]-6-chloro-8-(dimethylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]-6-chloro-8-(dimethylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]-6-chloro-8-(dimethylamino)imidazo[1,2-b]pyridazine-3-carboxamide is COc1ccc(COC[C@H](C)NC(=O)c2cnc3c(N(C)C)cc(Cl)nn23)cc1N.

What is the InChIKey of N-[(2S)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]-6-chloro-8-(dimethylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is VBTZWQMFVCBHEP-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H25ClN6O3/c1-12(10-30-11-13-5-6-17(29-4)14(22)7-13)24-20(28)16-9-23-19-15(26(2)3)8-18(21)25-27(16)19/h5-9,12H,10-11,22H2,1-4H3,(H,24,28)/t12-/m0/s1.

What are the key properties of N-[(2S)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]-6-chloro-8-(dimethylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

N-[(2S)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]-6-chloro-8-(dimethylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 432.91 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]-6-chloro-8-(dimethylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 164786215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).