tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate

C29H31N5O3 — CID 158177791

IUPACtert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(=O)N(c2ccc(-c3cnc4ccc(NCc5ccccc5)nn34)cc2)C1
InChIInChI=1S/C29H31N5O3/c1-29(2,3)37-28(36)16-21-15-27(35)33(19-21)23-11-9-22(10-12-23)24-18-31-26-14-13-25(32-34(24)26)30-17-20-7-5-4-6-8-20/h4-14,18,21H,15-17,19H2,1-3H3,(H,30,32)
InChIKeyHZSSYLJOUZUDEM-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.09
Rot. Bonds7

About tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate

tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate (PubChem CID 158177791) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate
PubChem CID158177791
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Nametert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(=O)N(c2ccc(-c3cnc4ccc(NCc5ccccc5)nn34)cc2)C1
InChIInChI=1S/C29H31N5O3/c1-29(2,3)37-28(36)16-21-15-27(35)33(19-21)23-11-9-22(10-12-23)24-18-31-26-14-13-25(32-34(24)26)30-17-20-7-5-4-6-8-20/h4-14,18,21H,15-17,19H2,1-3H3,(H,30,32)
InChIKeyHZSSYLJOUZUDEM-UHFFFAOYSA-N
XLogP5.09
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate with MolForge

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Related Compounds

N-benzyl-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-b]pyridazin-6-amine
CID 123679403
4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile
CID 122179540
(3R)-1-[6-(benzylamino)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95123478
3-(1-methylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)imidazo[1,2-b]pyridazin-6-amine;3-phenyl-N-(pyridin-3-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 157462785
methyl 2-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]acetate
CID 10423122
N-[3-[[(3-pyridin-4-ylimidazo[1,2-b]pyridazin-6-yl)amino]methyl]phenyl]acetamide
CID 59453696
3-(4-methylphenyl)-N-(pyridin-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 143711795
N-[(3-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylimidazo[1,2-b]pyridazin-6-amine
CID 59453666
2-[[[3-[4-(aminomethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-5-tert-butylpiperidine-1-carboxylic acid
CID 118678168
1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913063
[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
CID 58857573
(4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;(2S)-2-hydroxypropanoic acid
CID 160937125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate (CID 158177791) is tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate is CC(C)(C)OC(=O)CC1CC(=O)N(c2ccc(-c3cnc4ccc(NCc5ccccc5)nn34)cc2)C1.
What is the InChIKey of tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate?
The InChIKey is HZSSYLJOUZUDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-29(2,3)37-28(36)16-21-15-27(35)33(19-21)23-11-9-22(10-12-23)24-18-31-26-14-13-25(32-34(24)26)30-17-20-7-5-4-6-8-20/h4-14,18,21H,15-17,19H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate?
tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate has a molecular weight of 497.60 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 158177791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).