tert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate

C22H32BrN7O3 — CID 178071553

IUPACtert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate
SMILESCN(C)c1ccc(NC(=O)c2ccc(Br)nc2NCCCCCNC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C22H32BrN7O3/c1-22(2,3)33-21(32)25-14-8-6-7-13-24-19-15(9-10-16(23)26-19)20(31)27-17-11-12-18(29-28-17)30(4)5/h9-12H,6-8,13-14H2,1-5H3,(H,24,26)(H,25,32)(H,27,28,31)
InChIKeyWLMYAOGGPSFUFQ-UHFFFAOYSA-N
MW522.45 g/mol
LogP4.06
Rot. Bonds10

About tert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate

tert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate (PubChem CID 178071553) has the molecular formula C22H32BrN7O3 and a molecular weight of 522.45 g/mol. Its IUPAC name is tert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate
PubChem CID178071553
Molecular FormulaC22H32BrN7O3
Molecular Weight522.45 g/mol
Exact Mass521.17
IUPAC Nametert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate
SMILESCN(C)c1ccc(NC(=O)c2ccc(Br)nc2NCCCCCNC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C22H32BrN7O3/c1-22(2,3)33-21(32)25-14-8-6-7-13-24-19-15(9-10-16(23)26-19)20(31)27-17-11-12-18(29-28-17)30(4)5/h9-12H,6-8,13-14H2,1-5H3,(H,24,26)(H,25,32)(H,27,28,31)
InChIKeyWLMYAOGGPSFUFQ-UHFFFAOYSA-N
XLogP4.06
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate
CID 178071195
2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide
CID 178071501
tert-butyl N-[5-[(6-bromo-3-pyridinyl)oxy]pentyl]carbamate
CID 165369012
tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
CID 125470334
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344
tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate
CID 167230577
tert-butyl (3E)-3-[[6-(dimethylamino)pyridazin-3-yl]hydrazinylidene]butanoate
CID 13382911
tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate
CID 155787018
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-[4-[[1-methyl-4-[[1-methyl-4-(pyrene-1-carbonylamino)imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butyl]carbamate
CID 50915921
tert-butyl N-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate
CID 176835947

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate (CID 178071553) is tert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate is CN(C)c1ccc(NC(=O)c2ccc(Br)nc2NCCCCCNC(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate?
The InChIKey is WLMYAOGGPSFUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrN7O3/c1-22(2,3)33-21(32)25-14-8-6-7-13-24-19-15(9-10-16(23)26-19)20(31)27-17-11-12-18(29-28-17)30(4)5/h9-12H,6-8,13-14H2,1-5H3,(H,24,26)(H,25,32)(H,27,28,31).
What are the key properties of tert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate?
tert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate has a molecular weight of 522.45 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate is sourced from PubChem (CID 178071553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).