N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluorocinnolin-4-amine

C22H25FN8 — CID 176567363

IUPACN-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluorocinnolin-4-amine
SMILESCc1cn2nc(Nc3cnnc4cc(N5C[C@@H](C)N[C@@H](C)C5)cc(F)c34)cc(C)c2n1
InChIInChI=1S/C22H25FN8/c1-12-5-20(29-31-11-15(4)26-22(12)31)27-19-8-24-28-18-7-16(6-17(23)21(18)19)30-9-13(2)25-14(3)10-30/h5-8,11,13-14,25H,9-10H2,1-4H3,(H,27,28,29)/t13-,14+
InChIKeyTUYRRCKGNCKULB-OKILXGFUSA-N
MW420.50 g/mol
LogP3.36
Rot. Bonds3

About N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluorocinnolin-4-amine

N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluorocinnolin-4-amine (PubChem CID 176567363) has the molecular formula C22H25FN8 and a molecular weight of 420.50 g/mol. Its IUPAC name is N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluorocinnolin-4-amine.

Molecular Properties

Compound NameN-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluorocinnolin-4-amine
PubChem CID176567363
Molecular FormulaC22H25FN8
Molecular Weight420.50 g/mol
Exact Mass420.22
IUPAC NameN-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluorocinnolin-4-amine
SMILESCc1cn2nc(Nc3cnnc4cc(N5C[C@@H](C)N[C@@H](C)C5)cc(F)c34)cc(C)c2n1
InChIInChI=1S/C22H25FN8/c1-12-5-20(29-31-11-15(4)26-22(12)31)27-19-8-24-28-18-7-16(6-17(23)21(18)19)30-9-13(2)25-14(3)10-30/h5-8,11,13-14,25H,9-10H2,1-4H3,(H,27,28,29)/t13-,14+
InChIKeyTUYRRCKGNCKULB-OKILXGFUSA-N
XLogP3.36
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluorocinnolin-4-amine?
The IUPAC name of N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluorocinnolin-4-amine (CID 176567363) is N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluorocinnolin-4-amine.
What is the SMILES notation for N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluorocinnolin-4-amine?
The canonical SMILES for N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluorocinnolin-4-amine is Cc1cn2nc(Nc3cnnc4cc(N5C[C@@H](C)N[C@@H](C)C5)cc(F)c34)cc(C)c2n1.
What is the InChIKey of N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluorocinnolin-4-amine?
The InChIKey is TUYRRCKGNCKULB-OKILXGFUSA-N. The full InChI is InChI=1S/C22H25FN8/c1-12-5-20(29-31-11-15(4)26-22(12)31)27-19-8-24-28-18-7-16(6-17(23)21(18)19)30-9-13(2)25-14(3)10-30/h5-8,11,13-14,25H,9-10H2,1-4H3,(H,27,28,29)/t13-,14+.
What are the key properties of N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluorocinnolin-4-amine?
N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluorocinnolin-4-amine has a molecular weight of 420.50 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluorocinnolin-4-amine is sourced from PubChem (CID 176567363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).