tert-butyl N-[6-(tert-butylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate

C21H32IN5O3 — CID 66598583

IUPACtert-butyl N-[6-(tert-butylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate
SMILESCC(C)(C)Nc1cc(N(CC2CCOCC2)C(=O)OC(C)(C)C)c2ncc(I)n2n1
InChIInChI=1S/C21H32IN5O3/c1-20(2,3)24-17-11-15(18-23-12-16(22)27(18)25-17)26(19(28)30-21(4,5)6)13-14-7-9-29-10-8-14/h11-12,14H,7-10,13H2,1-6H3,(H,24,25)
InChIKeyJZMJYPSMENAGJT-UHFFFAOYSA-N
MW529.42 g/mol
LogP4.71
Rot. Bonds4

About tert-butyl N-[6-(tert-butylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate

tert-butyl N-[6-(tert-butylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate (PubChem CID 66598583) has the molecular formula C21H32IN5O3 and a molecular weight of 529.42 g/mol. Its IUPAC name is tert-butyl N-[6-(tert-butylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(tert-butylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate
PubChem CID66598583
Molecular FormulaC21H32IN5O3
Molecular Weight529.42 g/mol
Exact Mass529.15
IUPAC Nametert-butyl N-[6-(tert-butylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate
SMILESCC(C)(C)Nc1cc(N(CC2CCOCC2)C(=O)OC(C)(C)C)c2ncc(I)n2n1
InChIInChI=1S/C21H32IN5O3/c1-20(2,3)24-17-11-15(18-23-12-16(22)27(18)25-17)26(19(28)30-21(4,5)6)13-14-7-9-29-10-8-14/h11-12,14H,7-10,13H2,1-6H3,(H,24,25)
InChIKeyJZMJYPSMENAGJT-UHFFFAOYSA-N
XLogP4.71
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(tert-butylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[6-(tert-butylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate (CID 66598583) is tert-butyl N-[6-(tert-butylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[6-(tert-butylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[6-(tert-butylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate is CC(C)(C)Nc1cc(N(CC2CCOCC2)C(=O)OC(C)(C)C)c2ncc(I)n2n1.
What is the InChIKey of tert-butyl N-[6-(tert-butylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate?
The InChIKey is JZMJYPSMENAGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32IN5O3/c1-20(2,3)24-17-11-15(18-23-12-16(22)27(18)25-17)26(19(28)30-21(4,5)6)13-14-7-9-29-10-8-14/h11-12,14H,7-10,13H2,1-6H3,(H,24,25).
What are the key properties of tert-butyl N-[6-(tert-butylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate?
tert-butyl N-[6-(tert-butylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate has a molecular weight of 529.42 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(tert-butylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate is sourced from PubChem (CID 66598583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).