tert-Butyl(2-((3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)ethyl)(methyl)carbamate

C21H26N6O3 — CID 86696405

IUPACtert-butyl N-[2-[[3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-N-methylcarbamate
SMILESCC(C)(C)OC(=O)N(C)CCNC1=NN2C(=NC=C2C3=CC=C(C=C3)C(=O)N)C=C1
InChIInChI=1S/C21H26N6O3/c1-21(2,3)30-20(29)26(4)12-11-23-17-9-10-18-24-13-16(27(18)25-17)14-5-7-15(8-6-14)19(22)28/h5-10,13H,11-12H2,1-4H3,(H2,22,28)(H,23,25)
InChIKeyYNQNYIHMAZLJAV-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.10
Rot. Bonds8

About tert-Butyl(2-((3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)ethyl)(methyl)carbamate

tert-Butyl(2-((3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)ethyl)(methyl)carbamate (PubChem CID 86696405) has the molecular formula C21H26N6O3 and a molecular weight of 410.50 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-Butyl(2-((3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)ethyl)(methyl)carbamate
PubChem CID86696405
Molecular FormulaC21H26N6O3
Molecular Weight410.50 g/mol
Exact Mass410.21
IUPAC Nametert-butyl N-[2-[[3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-N-methylcarbamate
SMILESCC(C)(C)OC(=O)N(C)CCNC1=NN2C(=NC=C2C3=CC=C(C=C3)C(=O)N)C=C1
InChIInChI=1S/C21H26N6O3/c1-21(2,3)30-20(29)26(4)12-11-23-17-9-10-18-24-13-16(27(18)25-17)14-5-7-15(8-6-14)19(22)28/h5-10,13H,11-12H2,1-4H3,(H2,22,28)(H,23,25)
InChIKeyYNQNYIHMAZLJAV-UHFFFAOYSA-N
XLogP2.10
TPSA115.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity602

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-Butyl(2-((3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)ethyl)(methyl)carbamate?
The IUPAC name of tert-Butyl(2-((3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)ethyl)(methyl)carbamate (CID 86696405) is tert-butyl N-[2-[[3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-Butyl(2-((3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)ethyl)(methyl)carbamate?
The canonical SMILES for tert-Butyl(2-((3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)ethyl)(methyl)carbamate is CC(C)(C)OC(=O)N(C)CCNC1=NN2C(=NC=C2C3=CC=C(C=C3)C(=O)N)C=C1.
What is the InChIKey of tert-Butyl(2-((3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)ethyl)(methyl)carbamate?
The InChIKey is YNQNYIHMAZLJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-21(2,3)30-20(29)26(4)12-11-23-17-9-10-18-24-13-16(27(18)25-17)14-5-7-15(8-6-14)19(22)28/h5-10,13H,11-12H2,1-4H3,(H2,22,28)(H,23,25).
What are the key properties of tert-Butyl(2-((3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)ethyl)(methyl)carbamate?
tert-Butyl(2-((3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)ethyl)(methyl)carbamate has a molecular weight of 410.50 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-Butyl(2-((3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)ethyl)(methyl)carbamate is sourced from PubChem (CID 86696405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).