4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile

C19H15ClN8O2 — CID 147004604

About 4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 147004604) has the molecular formula C19H15ClN8O2 and a molecular weight of 422.84 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 147004604
• Molecular Formula: C19H15ClN8O2
• Molecular Weight: 422.84 g/mol
• Exact Mass: 422.10
• IUPAC Name: 4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile
• SMILES: C[C@@](O)(Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1O
• InChI: InChI=1S/C19H15ClN8O2/c1-19(30,26-18-11(7-21)17(22)24-9-25-18)12-6-15-23-8-14(20)28(15)27-16(12)10-4-2-3-5-13(10)29/h2-6,8-9,29-30H,1H3,(H3,22,24,25,26)/t19-/m0/s1
• InChIKey: ASRRSSNZBVVABI-IBGZPJMESA-N
• XLogP: 2.28
• TPSA: 158.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.84
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile (CID 147004604) is 4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile is C[C@@](O)(Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1O.

What is the InChIKey of 4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is ASRRSSNZBVVABI-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15ClN8O2/c1-19(30,26-18-11(7-21)17(22)24-9-25-18)12-6-15-23-8-14(20)28(15)27-16(12)10-4-2-3-5-13(10)29/h2-6,8-9,29-30H,1H3,(H3,22,24,25,26)/t19-/m0/s1.

What are the key properties of 4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile?

4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 422.84 g/mol, XLogP of 2.28, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 147004604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).