3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine

C23H23ClFN7 — CID 66549300

IUPAC3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCN1CCC(Nc2ccc3ncc(-c4ccc(Nc5ncc(Cl)cc5F)cc4)n3n2)CC1
InChIInChI=1S/C23H23ClFN7/c1-31-10-8-18(9-11-31)28-21-6-7-22-26-14-20(32(22)30-21)15-2-4-17(5-3-15)29-23-19(25)12-16(24)13-27-23/h2-7,12-14,18H,8-11H2,1H3,(H,27,29)(H,28,30)
InChIKeyOKCBTGPSZRMGOF-UHFFFAOYSA-N
MW451.94 g/mol
LogP4.83
Rot. Bonds5

About 3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine

3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 66549300) has the molecular formula C23H23ClFN7 and a molecular weight of 451.94 g/mol. Its IUPAC name is 3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID66549300
Molecular FormulaC23H23ClFN7
Molecular Weight451.94 g/mol
Exact Mass451.17
IUPAC Name3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCN1CCC(Nc2ccc3ncc(-c4ccc(Nc5ncc(Cl)cc5F)cc4)n3n2)CC1
InChIInChI=1S/C23H23ClFN7/c1-31-10-8-18(9-11-31)28-21-6-7-22-26-14-20(32(22)30-21)15-2-4-17(5-3-15)29-23-19(25)12-16(24)13-27-23/h2-7,12-14,18H,8-11H2,1H3,(H,27,29)(H,28,30)
InChIKeyOKCBTGPSZRMGOF-UHFFFAOYSA-N
XLogP4.83
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine (CID 66549300) is 3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine is CN1CCC(Nc2ccc3ncc(-c4ccc(Nc5ncc(Cl)cc5F)cc4)n3n2)CC1.
What is the InChIKey of 3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is OKCBTGPSZRMGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7/c1-31-10-8-18(9-11-31)28-21-6-7-22-26-14-20(32(22)30-21)15-2-4-17(5-3-15)29-23-19(25)12-16(24)13-27-23/h2-7,12-14,18H,8-11H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 451.94 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 66549300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).