tert-butyl 4-[2-[[8-(tert-butylamino)-2-(hydroxymethyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate

C32H45FN6O4 — CID 121426207

IUPACtert-butyl 4-[2-[[8-(tert-butylamino)-2-(hydroxymethyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate
SMILESCC(C)(C)Nc1cc(N2CCOCC2)nn2c(Cc3cccc(F)c3C3CCN(C(=O)OC(C)(C)C)CC3)c(CO)nc12
InChIInChI=1S/C32H45FN6O4/c1-31(2,3)35-24-19-27(37-14-16-42-17-15-37)36-39-26(25(20-40)34-29(24)39)18-22-8-7-9-23(33)28(22)21-10-12-38(13-11-21)30(41)43-32(4,5)6/h7-9,19,21,35,40H,10-18,20H2,1-6H3
InChIKeyUCCRRJQMXKKLJF-UHFFFAOYSA-N
MW596.75 g/mol
LogP5.11
Rot. Bonds6

About tert-butyl 4-[2-[[8-(tert-butylamino)-2-(hydroxymethyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[8-(tert-butylamino)-2-(hydroxymethyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate (PubChem CID 121426207) has the molecular formula C32H45FN6O4 and a molecular weight of 596.75 g/mol. Its IUPAC name is tert-butyl 4-[2-[[8-(tert-butylamino)-2-(hydroxymethyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[8-(tert-butylamino)-2-(hydroxymethyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate
PubChem CID121426207
Molecular FormulaC32H45FN6O4
Molecular Weight596.75 g/mol
Exact Mass596.35
IUPAC Nametert-butyl 4-[2-[[8-(tert-butylamino)-2-(hydroxymethyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate
SMILESCC(C)(C)Nc1cc(N2CCOCC2)nn2c(Cc3cccc(F)c3C3CCN(C(=O)OC(C)(C)C)CC3)c(CO)nc12
InChIInChI=1S/C32H45FN6O4/c1-31(2,3)35-24-19-27(37-14-16-42-17-15-37)36-39-26(25(20-40)34-29(24)39)18-22-8-7-9-23(33)28(22)21-10-12-38(13-11-21)30(41)43-32(4,5)6/h7-9,19,21,35,40H,10-18,20H2,1-6H3
InChIKeyUCCRRJQMXKKLJF-UHFFFAOYSA-N
XLogP5.11
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-[[8-(tert-butylamino)-2-(hydroxymethyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol
CID 138739590
tert-butyl (2S)-2-[[8-iodo-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 121427626
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylate
CID 140828909
N-tert-butyl-2-methyl-6-morpholin-4-yl-3-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-8-yl)methyl]imidazo[1,2-b]pyridazin-8-amine
CID 121426406
tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate
CID 170437093
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
3-[(3-fluoro-2-methylphenyl)methyl]-8-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-2-carbaldehyde
CID 134296167
[8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanamine
CID 134296165
tert-butyl 4-[3-(2-hydroxyethylamino)-2-pyridinyl]piperidine-1-carboxylate
CID 138487958
tert-butyl 4-[(3-chloro-2-morpholin-4-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 24614259
tert-butyl 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate
CID 66632437

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[8-(tert-butylamino)-2-(hydroxymethyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[8-(tert-butylamino)-2-(hydroxymethyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate (CID 121426207) is tert-butyl 4-[2-[[8-(tert-butylamino)-2-(hydroxymethyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[8-(tert-butylamino)-2-(hydroxymethyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[8-(tert-butylamino)-2-(hydroxymethyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate is CC(C)(C)Nc1cc(N2CCOCC2)nn2c(Cc3cccc(F)c3C3CCN(C(=O)OC(C)(C)C)CC3)c(CO)nc12.
What is the InChIKey of tert-butyl 4-[2-[[8-(tert-butylamino)-2-(hydroxymethyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate?
The InChIKey is UCCRRJQMXKKLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FN6O4/c1-31(2,3)35-24-19-27(37-14-16-42-17-15-37)36-39-26(25(20-40)34-29(24)39)18-22-8-7-9-23(33)28(22)21-10-12-38(13-11-21)30(41)43-32(4,5)6/h7-9,19,21,35,40H,10-18,20H2,1-6H3.
What are the key properties of tert-butyl 4-[2-[[8-(tert-butylamino)-2-(hydroxymethyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[8-(tert-butylamino)-2-(hydroxymethyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate has a molecular weight of 596.75 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[8-(tert-butylamino)-2-(hydroxymethyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate is sourced from PubChem (CID 121426207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).