tert-butyl N-[6-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]carbamate;tert-butyl N-(6-iodoimidazo[1,2-b]pyridazin-2-yl)carbamate

C29H34IN9O5 — CID 160816264

IUPACtert-butyl N-[6-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]carbamate;tert-butyl N-(6-iodoimidazo[1,2-b]pyridazin-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cn2nc(I)ccc2n1.Cc1ccc(Oc2ccc3nc(NC(=O)OC(C)(C)C)cn3n2)cc1N
InChIInChI=1S/C18H21N5O3.C11H13IN4O2/c1-11-5-6-12(9-13(11)19)25-16-8-7-15-20-14(10-23(15)22-16)21-17(24)26-18(2,3)4;1-11(2,3)18-10(17)14-8-6-16-9(13-8)5-4-7(12)15-16/h5-10H,19H2,1-4H3,(H,21,24);4-6H,1-3H3,(H,14,17)
InChIKeySEYHPINWVZMGMD-UHFFFAOYSA-N
MW715.55 g/mol
LogP6.44
Rot. Bonds4

About tert-butyl N-[6-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]carbamate;tert-butyl N-(6-iodoimidazo[1,2-b]pyridazin-2-yl)carbamate

tert-butyl N-[6-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]carbamate;tert-butyl N-(6-iodoimidazo[1,2-b]pyridazin-2-yl)carbamate (PubChem CID 160816264) has the molecular formula C29H34IN9O5 and a molecular weight of 715.55 g/mol. Its IUPAC name is tert-butyl N-[6-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]carbamate;tert-butyl N-(6-iodoimidazo[1,2-b]pyridazin-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]carbamate;tert-butyl N-(6-iodoimidazo[1,2-b]pyridazin-2-yl)carbamate
PubChem CID160816264
Molecular FormulaC29H34IN9O5
Molecular Weight715.55 g/mol
Exact Mass715.17
IUPAC Nametert-butyl N-[6-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]carbamate;tert-butyl N-(6-iodoimidazo[1,2-b]pyridazin-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cn2nc(I)ccc2n1.Cc1ccc(Oc2ccc3nc(NC(=O)OC(C)(C)C)cn3n2)cc1N
InChIInChI=1S/C18H21N5O3.C11H13IN4O2/c1-11-5-6-12(9-13(11)19)25-16-8-7-15-20-14(10-23(15)22-16)21-17(24)26-18(2,3)4;1-11(2,3)18-10(17)14-8-6-16-9(13-8)5-4-7(12)15-16/h5-10H,19H2,1-4H3,(H,21,24);4-6H,1-3H3,(H,14,17)
InChIKeySEYHPINWVZMGMD-UHFFFAOYSA-N
XLogP6.44
TPSA172.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.55
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]carbamate;tert-butyl N-(6-iodoimidazo[1,2-b]pyridazin-2-yl)carbamate?
The IUPAC name of tert-butyl N-[6-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]carbamate;tert-butyl N-(6-iodoimidazo[1,2-b]pyridazin-2-yl)carbamate (CID 160816264) is tert-butyl N-[6-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]carbamate;tert-butyl N-(6-iodoimidazo[1,2-b]pyridazin-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-[6-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]carbamate;tert-butyl N-(6-iodoimidazo[1,2-b]pyridazin-2-yl)carbamate?
The canonical SMILES for tert-butyl N-[6-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]carbamate;tert-butyl N-(6-iodoimidazo[1,2-b]pyridazin-2-yl)carbamate is CC(C)(C)OC(=O)Nc1cn2nc(I)ccc2n1.Cc1ccc(Oc2ccc3nc(NC(=O)OC(C)(C)C)cn3n2)cc1N.
What is the InChIKey of tert-butyl N-[6-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]carbamate;tert-butyl N-(6-iodoimidazo[1,2-b]pyridazin-2-yl)carbamate?
The InChIKey is SEYHPINWVZMGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3.C11H13IN4O2/c1-11-5-6-12(9-13(11)19)25-16-8-7-15-20-14(10-23(15)22-16)21-17(24)26-18(2,3)4;1-11(2,3)18-10(17)14-8-6-16-9(13-8)5-4-7(12)15-16/h5-10H,19H2,1-4H3,(H,21,24);4-6H,1-3H3,(H,14,17).
What are the key properties of tert-butyl N-[6-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]carbamate;tert-butyl N-(6-iodoimidazo[1,2-b]pyridazin-2-yl)carbamate?
tert-butyl N-[6-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]carbamate;tert-butyl N-(6-iodoimidazo[1,2-b]pyridazin-2-yl)carbamate has a molecular weight of 715.55 g/mol, XLogP of 6.44, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]carbamate;tert-butyl N-(6-iodoimidazo[1,2-b]pyridazin-2-yl)carbamate is sourced from PubChem (CID 160816264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).