6-amino-4-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]imino-1-hydroxypyrimidine-5-carbonitrile

C19H15ClN8O — CID 118981836

About 6-amino-4-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]imino-1-hydroxypyrimidine-5-carbonitrile

6-amino-4-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]imino-1-hydroxypyrimidine-5-carbonitrile (PubChem CID 118981836) has the molecular formula C19H15ClN8O and a molecular weight of 406.84 g/mol. Its IUPAC name is 6-amino-4-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]imino-1-hydroxypyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]imino-1-hydroxypyrimidine-5-carbonitrile
• PubChem CID: 118981836
• Molecular Formula: C19H15ClN8O
• Molecular Weight: 406.84 g/mol
• Exact Mass: 406.11
• IUPAC Name: 6-amino-4-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]imino-1-hydroxypyrimidine-5-carbonitrile
• SMILES: C[C@H](/N=c1/ncn(O)c(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1
• InChI: InChI=1S/C19H15ClN8O/c1-11(25-19-14(8-21)18(22)27(29)10-24-19)13-7-16-23-9-15(20)28(16)26-17(13)12-5-3-2-4-6-12/h2-7,9-11,29H,22H2,1H3/b25-19+/t11-/m0/s1
• InChIKey: NQSRQEQEKPHAFX-IYIULGAHSA-N
• XLogP: 2.60
• TPSA: 130.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.84
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]imino-1-hydroxypyrimidine-5-carbonitrile?

The IUPAC name of 6-amino-4-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]imino-1-hydroxypyrimidine-5-carbonitrile (CID 118981836) is 6-amino-4-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]imino-1-hydroxypyrimidine-5-carbonitrile.

What is the SMILES notation for 6-amino-4-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]imino-1-hydroxypyrimidine-5-carbonitrile?

The canonical SMILES for 6-amino-4-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]imino-1-hydroxypyrimidine-5-carbonitrile is C[C@H](/N=c1/ncn(O)c(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1.

What is the InChIKey of 6-amino-4-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]imino-1-hydroxypyrimidine-5-carbonitrile?

The InChIKey is NQSRQEQEKPHAFX-IYIULGAHSA-N. The full InChI is InChI=1S/C19H15ClN8O/c1-11(25-19-14(8-21)18(22)27(29)10-24-19)13-7-16-23-9-15(20)28(16)26-17(13)12-5-3-2-4-6-12/h2-7,9-11,29H,22H2,1H3/b25-19+/t11-/m0/s1.

What are the key properties of 6-amino-4-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]imino-1-hydroxypyrimidine-5-carbonitrile?

6-amino-4-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]imino-1-hydroxypyrimidine-5-carbonitrile has a molecular weight of 406.84 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]imino-1-hydroxypyrimidine-5-carbonitrile is sourced from PubChem (CID 118981836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).