4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol;4-N-[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;5-chloro-4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine

C85H69Cl6FN30O2 — CID 158307237

About 4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol;4-N-[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;5-chloro-4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine

4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol;4-N-[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;5-chloro-4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine (PubChem CID 158307237) has the molecular formula C85H69Cl6FN30O2 and a molecular weight of 1774.41 g/mol. Its IUPAC name is 4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol;4-N-[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;5-chloro-4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol;4-N-[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;5-chloro-4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine
• PubChem CID: 158307237
• Molecular Formula: C85H69Cl6FN30O2
• Molecular Weight: 1774.41 g/mol
• Exact Mass: 1770.43
• IUPAC Name: 4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol;4-N-[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;5-chloro-4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine
• SMILES: COc1ccc(-c2c(N)ncnc2N[C@@H](C)c2cc3ncc(Cl)n3nc2-c2ccccc2)cn1.C[C@H](Nc1ncnc(N)c1-c1ccc(O)c(F)c1)c1cc2ncc(Cl)n2nc1-c1ccccc1.C[C@H](Nc1ncnc(N)c1Cl)c1cc2ncc(Cl)n2nc1-c1ccccc1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cccc(Cl)c1
• InChI: InChI=1S/C24H19ClFN7O.C24H21ClN8O.C19H14Cl2N8.C18H15Cl2N7/c1-13(31-24-21(23(27)29-12-30-24)15-7-8-18(34)17(26)9-15)16-10-20-28-11-19(25)33(20)32-22(16)14-5-3-2-4-6-14;1-14(31-24-21(23(26)29-13-30-24)16-8-9-20(34-2)28-11-16)17-10-19-27-12-18(25)33(19)32-22(17)15-6-4-3-5-7-15;1-10(27-19-17(23-2)18(22)25-9-26-19)13-7-15-24-8-14(21)29(15)28-16(13)11-4-3-5-12(20)6-11;1-10(25-18-15(20)17(21)23-9-24-18)12-7-14-22-8-13(19)27(14)26-16(12)11-5-3-2-4-6-11/h2-13,34H,1H3,(H3,27,29,30,31);3-14H,1-2H3,(H3,26,29,30,31);3-10H,1H3,(H3,22,25,26,27);2-10H,1H3,(H3,21,23,24,25)/t13-;14-;2*10-/m0000/s1
• InChIKey: GNFOGZRIUTWNRF-JKCUWRFCSA-N
• XLogP: 18.82
• TPSA: 422.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1774.41
LogP ≤ 5	18.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol;4-N-[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;5-chloro-4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine?

The IUPAC name of 4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol;4-N-[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;5-chloro-4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine (CID 158307237) is 4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol;4-N-[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;5-chloro-4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine.

What is the SMILES notation for 4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol;4-N-[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;5-chloro-4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine?

The canonical SMILES for 4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol;4-N-[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;5-chloro-4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine is COc1ccc(-c2c(N)ncnc2N[C@@H](C)c2cc3ncc(Cl)n3nc2-c2ccccc2)cn1.C[C@H](Nc1ncnc(N)c1-c1ccc(O)c(F)c1)c1cc2ncc(Cl)n2nc1-c1ccccc1.C[C@H](Nc1ncnc(N)c1Cl)c1cc2ncc(Cl)n2nc1-c1ccccc1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cccc(Cl)c1.

What is the InChIKey of 4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol;4-N-[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;5-chloro-4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine?

The InChIKey is GNFOGZRIUTWNRF-JKCUWRFCSA-N. The full InChI is InChI=1S/C24H19ClFN7O.C24H21ClN8O.C19H14Cl2N8.C18H15Cl2N7/c1-13(31-24-21(23(27)29-12-30-24)15-7-8-18(34)17(26)9-15)16-10-20-28-11-19(25)33(20)32-22(16)14-5-3-2-4-6-14;1-14(31-24-21(23(26)29-13-30-24)16-8-9-20(34-2)28-11-16)17-10-19-27-12-18(25)33(19)32-22(17)15-6-4-3-5-7-15;1-10(27-19-17(23-2)18(22)25-9-26-19)13-7-15-24-8-14(21)29(15)28-16(13)11-4-3-5-12(20)6-11;1-10(25-18-15(20)17(21)23-9-24-18)12-7-14-22-8-13(19)27(14)26-16(12)11-5-3-2-4-6-11/h2-13,34H,1H3,(H3,27,29,30,31);3-14H,1-2H3,(H3,26,29,30,31);3-10H,1H3,(H3,22,25,26,27);2-10H,1H3,(H3,21,23,24,25)/t13-;14-;2*10-/m0000/s1.

What are the key properties of 4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol;4-N-[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;5-chloro-4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine?

4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol;4-N-[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;5-chloro-4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine has a molecular weight of 1774.41 g/mol, XLogP of 18.82, 19 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol;4-N-[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;5-chloro-4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 158307237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).