3-[2-[(3-fluoro-2-pyridinyl)amino]pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-b]pyridazin-6-amine

C21H22FN9 — CID 66551513

IUPAC3-[2-[(3-fluoro-2-pyridinyl)amino]pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-b]pyridazin-6-amine
SMILESFc1cccnc1Nc1ncc(-c2cnc3ccc(NCCN4CCCC4)nn23)cn1
InChIInChI=1S/C21H22FN9/c22-16-4-3-7-24-20(16)28-21-26-12-15(13-27-21)17-14-25-19-6-5-18(29-31(17)19)23-8-11-30-9-1-2-10-30/h3-7,12-14H,1-2,8-11H2,(H,23,29)(H,24,26,27,28)
InChIKeyRGKNLFDRKCNISS-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.97
Rot. Bonds7

About 3-[2-[(3-fluoro-2-pyridinyl)amino]pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-b]pyridazin-6-amine

3-[2-[(3-fluoro-2-pyridinyl)amino]pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 66551513) has the molecular formula C21H22FN9 and a molecular weight of 419.47 g/mol. Its IUPAC name is 3-[2-[(3-fluoro-2-pyridinyl)amino]pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[2-[(3-fluoro-2-pyridinyl)amino]pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID66551513
Molecular FormulaC21H22FN9
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Name3-[2-[(3-fluoro-2-pyridinyl)amino]pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-b]pyridazin-6-amine
SMILESFc1cccnc1Nc1ncc(-c2cnc3ccc(NCCN4CCCC4)nn23)cn1
InChIInChI=1S/C21H22FN9/c22-16-4-3-7-24-20(16)28-21-26-12-15(13-27-21)17-14-25-19-6-5-18(29-31(17)19)23-8-11-30-9-1-2-10-30/h3-7,12-14H,1-2,8-11H2,(H,23,29)(H,24,26,27,28)
InChIKeyRGKNLFDRKCNISS-UHFFFAOYSA-N
XLogP2.97
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-fluoro-2-pyridinyl)amino]pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-[2-[(3-fluoro-2-pyridinyl)amino]pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-b]pyridazin-6-amine (CID 66551513) is 3-[2-[(3-fluoro-2-pyridinyl)amino]pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-[2-[(3-fluoro-2-pyridinyl)amino]pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-[2-[(3-fluoro-2-pyridinyl)amino]pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-b]pyridazin-6-amine is Fc1cccnc1Nc1ncc(-c2cnc3ccc(NCCN4CCCC4)nn23)cn1.
What is the InChIKey of 3-[2-[(3-fluoro-2-pyridinyl)amino]pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is RGKNLFDRKCNISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN9/c22-16-4-3-7-24-20(16)28-21-26-12-15(13-27-21)17-14-25-19-6-5-18(29-31(17)19)23-8-11-30-9-1-2-10-30/h3-7,12-14H,1-2,8-11H2,(H,23,29)(H,24,26,27,28).
What are the key properties of 3-[2-[(3-fluoro-2-pyridinyl)amino]pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-b]pyridazin-6-amine?
3-[2-[(3-fluoro-2-pyridinyl)amino]pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 419.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-fluoro-2-pyridinyl)amino]pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 66551513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).