2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinazoline

C22H24FN7 — CID 177078818

IUPAC2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinazoline
SMILESCc1cn2nc(-c3ncc4cc(N5C[C@H](C)N[C@@H](C)C5)cc(F)c4n3)cc(C)c2n1
InChIInChI=1S/C22H24FN7/c1-12-5-19(28-30-11-15(4)26-22(12)30)21-24-8-16-6-17(7-18(23)20(16)27-21)29-9-13(2)25-14(3)10-29/h5-8,11,13-14,25H,9-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyMJNHJDLNQNXQGO-KBPBESRZSA-N
MW405.48 g/mol
LogP3.28
Rot. Bonds2

About 2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinazoline

2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinazoline (PubChem CID 177078818) has the molecular formula C22H24FN7 and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinazoline.

Molecular Properties

Compound Name2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinazoline
PubChem CID177078818
Molecular FormulaC22H24FN7
Molecular Weight405.48 g/mol
Exact Mass405.21
IUPAC Name2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinazoline
SMILESCc1cn2nc(-c3ncc4cc(N5C[C@H](C)N[C@@H](C)C5)cc(F)c4n3)cc(C)c2n1
InChIInChI=1S/C22H24FN7/c1-12-5-19(28-30-11-15(4)26-22(12)30)21-24-8-16-6-17(7-18(23)20(16)27-21)29-9-13(2)25-14(3)10-29/h5-8,11,13-14,25H,9-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyMJNHJDLNQNXQGO-KBPBESRZSA-N
XLogP3.28
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinazoline?
The IUPAC name of 2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinazoline (CID 177078818) is 2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinazoline.
What is the SMILES notation for 2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinazoline?
The canonical SMILES for 2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinazoline is Cc1cn2nc(-c3ncc4cc(N5C[C@H](C)N[C@@H](C)C5)cc(F)c4n3)cc(C)c2n1.
What is the InChIKey of 2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinazoline?
The InChIKey is MJNHJDLNQNXQGO-KBPBESRZSA-N. The full InChI is InChI=1S/C22H24FN7/c1-12-5-19(28-30-11-15(4)26-22(12)30)21-24-8-16-6-17(7-18(23)20(16)27-21)29-9-13(2)25-14(3)10-29/h5-8,11,13-14,25H,9-10H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of 2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinazoline?
2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinazoline has a molecular weight of 405.48 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinazoline is sourced from PubChem (CID 177078818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).