2-[[[3-[4-(aminomethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-5-tert-butylpiperidine-1-carboxylic acid

C24H32N6O2 — CID 118678168

IUPAC2-[[[3-[4-(aminomethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-5-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CCC(CNc2ccc3ncc(-c4ccc(CN)cc4)n3n2)N(C(=O)O)C1
InChIInChI=1S/C24H32N6O2/c1-24(2,3)18-8-9-19(29(15-18)23(31)32)13-26-21-10-11-22-27-14-20(30(22)28-21)17-6-4-16(12-25)5-7-17/h4-7,10-11,14,18-19H,8-9,12-13,15,25H2,1-3H3,(H,26,28)(H,31,32)
InChIKeyCRNZRMXEUXPJFM-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.07
Rot. Bonds5

About 2-[[[3-[4-(aminomethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-5-tert-butylpiperidine-1-carboxylic acid

2-[[[3-[4-(aminomethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-5-tert-butylpiperidine-1-carboxylic acid (PubChem CID 118678168) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[[[3-[4-(aminomethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-5-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[[3-[4-(aminomethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-5-tert-butylpiperidine-1-carboxylic acid
PubChem CID118678168
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name2-[[[3-[4-(aminomethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-5-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CCC(CNc2ccc3ncc(-c4ccc(CN)cc4)n3n2)N(C(=O)O)C1
InChIInChI=1S/C24H32N6O2/c1-24(2,3)18-8-9-19(29(15-18)23(31)32)13-26-21-10-11-22-27-14-20(30(22)28-21)17-6-4-16(12-25)5-7-17/h4-7,10-11,14,18-19H,8-9,12-13,15,25H2,1-3H3,(H,26,28)(H,31,32)
InChIKeyCRNZRMXEUXPJFM-UHFFFAOYSA-N
XLogP4.07
TPSA108.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Imidazopyridine 12b
CID 5329348
4-(6-{[(1s)-1-(Hydroxymethyl)-2-Methylpropyl]amino}imidazo[1,2-B]pyridazin-3-Yl)benzonitrile
CID 6419800
(3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide
CID 133107906
kinase inhibitor 2 [PMID: 30199702]
CID 134813913
(2S)-2-((3-(3-aminophenyl)imidazo(1,2-b)pyridazin-6-yl)amino)-3-methylbutan-1-ol
CID 46937115
4-(8-(tert-Butyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazin-2-one
CID 117977934
4-[6-(Benzylamino)imidazo[1,2-B]pyridazin-3-Yl]benzonitrile
CID 122179540
2-methyl-3-phenyl-5-propyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1861043
(5-Isopropyl-2-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-pyridin-2-ylmethyl-amine
CID 1966501
2,5-dimethyl-3-phenyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1997076
5-methyl-3-phenyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 3749529
5-tert-butyl-2-methyl-3-phenyl-N-(2-pyridinylmethyl)-7-pyrazolo[1,5-a]pyrimidinamine
CID 1983011

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[4-(aminomethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-5-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of 2-[[[3-[4-(aminomethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-5-tert-butylpiperidine-1-carboxylic acid (CID 118678168) is 2-[[[3-[4-(aminomethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-5-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for 2-[[[3-[4-(aminomethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-5-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for 2-[[[3-[4-(aminomethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-5-tert-butylpiperidine-1-carboxylic acid is CC(C)(C)C1CCC(CNc2ccc3ncc(-c4ccc(CN)cc4)n3n2)N(C(=O)O)C1.
What is the InChIKey of 2-[[[3-[4-(aminomethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-5-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is CRNZRMXEUXPJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-24(2,3)18-8-9-19(29(15-18)23(31)32)13-26-21-10-11-22-27-14-20(30(22)28-21)17-6-4-16(12-25)5-7-17/h4-7,10-11,14,18-19H,8-9,12-13,15,25H2,1-3H3,(H,26,28)(H,31,32).
What are the key properties of 2-[[[3-[4-(aminomethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-5-tert-butylpiperidine-1-carboxylic acid?
2-[[[3-[4-(aminomethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-5-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 436.56 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[4-(aminomethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-5-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 118678168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).