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

C24H19ClFN7O — CID 121245226

IUPAC4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol
SMILESC[C@H](Nc1ncnc(N)c1-c1ccc(O)c(F)c1)c1cc2ncc(Cl)n2nc1-c1ccccc1
InChIInChI=1S/C24H19ClFN7O/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/h2-13,34H,1H3,(H3,27,29,30,31)/t13-/m0/s1
InChIKeyWOJZTOJASVHYGT-ZDUSSCGKSA-N
MW475.92 g/mol
LogP5.11
Rot. Bonds5

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-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol (PubChem CID 121245226) has the molecular formula C24H19ClFN7O and a molecular weight of 475.92 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.

Molecular Properties

Compound Name4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol
PubChem CID121245226
Molecular FormulaC24H19ClFN7O
Molecular Weight475.92 g/mol
Exact Mass475.13
IUPAC Name4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol
SMILESC[C@H](Nc1ncnc(N)c1-c1ccc(O)c(F)c1)c1cc2ncc(Cl)n2nc1-c1ccccc1
InChIInChI=1S/C24H19ClFN7O/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/h2-13,34H,1H3,(H3,27,29,30,31)/t13-/m0/s1
InChIKeyWOJZTOJASVHYGT-ZDUSSCGKSA-N
XLogP5.11
TPSA114.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.92
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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?
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 (CID 121245226) is 4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol.
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?
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 is C[C@H](Nc1ncnc(N)c1-c1ccc(O)c(F)c1)c1cc2ncc(Cl)n2nc1-c1ccccc1.
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?
The InChIKey is WOJZTOJASVHYGT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19ClFN7O/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/h2-13,34H,1H3,(H3,27,29,30,31)/t13-/m0/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-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol has a molecular weight of 475.92 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 121245226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).