2-tert-butyl-6-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine

C23H33N7 — CID 163352474

IUPAC2-tert-butyl-6-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine
SMILESCC(C)(C)c1cn2nc(N3CCCN(Cc4n[nH]c5c4CCCC5)CC3)ccc2n1
InChIInChI=1S/C23H33N7/c1-23(2,3)20-16-30-21(24-20)9-10-22(27-30)29-12-6-11-28(13-14-29)15-19-17-7-4-5-8-18(17)25-26-19/h9-10,16H,4-8,11-15H2,1-3H3,(H,25,26)
InChIKeyVFLBLEIQNGRMBA-UHFFFAOYSA-N
MW407.57 g/mol
LogP3.34
Rot. Bonds3

About 2-tert-butyl-6-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine

2-tert-butyl-6-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine (PubChem CID 163352474) has the molecular formula C23H33N7 and a molecular weight of 407.57 g/mol. Its IUPAC name is 2-tert-butyl-6-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name2-tert-butyl-6-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine
PubChem CID163352474
Molecular FormulaC23H33N7
Molecular Weight407.57 g/mol
Exact Mass407.28
IUPAC Name2-tert-butyl-6-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine
SMILESCC(C)(C)c1cn2nc(N3CCCN(Cc4n[nH]c5c4CCCC5)CC3)ccc2n1
InChIInChI=1S/C23H33N7/c1-23(2,3)20-16-30-21(24-20)9-10-22(27-30)29-12-6-11-28(13-14-29)15-19-17-7-4-5-8-18(17)25-26-19/h9-10,16H,4-8,11-15H2,1-3H3,(H,25,26)
InChIKeyVFLBLEIQNGRMBA-UHFFFAOYSA-N
XLogP3.34
TPSA65.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methyl]-1-methylpyridin-2-one
CID 163350558
2-tert-butyl-6-[4-(5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine
CID 163350565
2-tert-butyl-6-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine
CID 163350672
2-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 155974884
2-tert-butyl-6-[4-(2-cyclopropyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine
CID 163350782
3-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole
CID 171333947
3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
CID 171333962
6-[4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 171996785
N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-amine
CID 126920664
1-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-N-methylazetidin-3-amine
CID 171704098
2-tert-butyl-6-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]imidazo[1,2-b]pyridazine
CID 155974879
5-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 171334133

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine?
The IUPAC name of 2-tert-butyl-6-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine (CID 163352474) is 2-tert-butyl-6-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 2-tert-butyl-6-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 2-tert-butyl-6-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine is CC(C)(C)c1cn2nc(N3CCCN(Cc4n[nH]c5c4CCCC5)CC3)ccc2n1.
What is the InChIKey of 2-tert-butyl-6-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine?
The InChIKey is VFLBLEIQNGRMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7/c1-23(2,3)20-16-30-21(24-20)9-10-22(27-30)29-12-6-11-28(13-14-29)15-19-17-7-4-5-8-18(17)25-26-19/h9-10,16H,4-8,11-15H2,1-3H3,(H,25,26).
What are the key properties of 2-tert-butyl-6-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine?
2-tert-butyl-6-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine has a molecular weight of 407.57 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 163352474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).