N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine

C22H22FN7O — CID 86301588

IUPACN-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine
SMILESCCc1cc(Nc2ncc(F)c(-c3cnc4cccnn34)n2)cc(OC2CCNC2)c1
InChIInChI=1S/C22H22FN7O/c1-2-14-8-15(10-17(9-14)31-16-5-7-24-11-16)28-22-26-12-18(23)21(29-22)19-13-25-20-4-3-6-27-30(19)20/h3-4,6,8-10,12-13,16,24H,2,5,7,11H2,1H3,(H,26,28,29)
InChIKeyBRDLUHLFSLUESQ-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.37
Rot. Bonds6

About N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine

N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine (PubChem CID 86301588) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine
PubChem CID86301588
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC NameN-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine
SMILESCCc1cc(Nc2ncc(F)c(-c3cnc4cccnn34)n2)cc(OC2CCNC2)c1
InChIInChI=1S/C22H22FN7O/c1-2-14-8-15(10-17(9-14)31-16-5-7-24-11-16)28-22-26-12-18(23)21(29-22)19-13-25-20-4-3-6-27-30(19)20/h3-4,6,8-10,12-13,16,24H,2,5,7,11H2,1H3,(H,26,28,29)
InChIKeyBRDLUHLFSLUESQ-UHFFFAOYSA-N
XLogP3.37
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine?
The IUPAC name of N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine (CID 86301588) is N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine is CCc1cc(Nc2ncc(F)c(-c3cnc4cccnn34)n2)cc(OC2CCNC2)c1.
What is the InChIKey of N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine?
The InChIKey is BRDLUHLFSLUESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-2-14-8-15(10-17(9-14)31-16-5-7-24-11-16)28-22-26-12-18(23)21(29-22)19-13-25-20-4-3-6-27-30(19)20/h3-4,6,8-10,12-13,16,24H,2,5,7,11H2,1H3,(H,26,28,29).
What are the key properties of N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine?
N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine has a molecular weight of 419.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 86301588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).