tert-butyl N-[6,7-dichloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-b]pyridazin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C25H33Cl2N5O6 — CID 178023538

IUPACtert-butyl N-[6,7-dichloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-b]pyridazin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC#Cc1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c(Cl)nn12
InChIInChI=1S/C25H33Cl2N5O6/c1-23(2,3)36-20(33)28-13-11-10-12-15-14-29-19-17(16(26)18(27)30-32(15)19)31(21(34)37-24(4,5)6)22(35)38-25(7,8)9/h14H,11,13H2,1-9H3,(H,28,33)
InChIKeyJWZIFLVITGCZIF-UHFFFAOYSA-N
MW570.47 g/mol
LogP5.98
Rot. Bonds3

About tert-butyl N-[6,7-dichloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-b]pyridazin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6,7-dichloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-b]pyridazin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 178023538) has the molecular formula C25H33Cl2N5O6 and a molecular weight of 570.47 g/mol. Its IUPAC name is tert-butyl N-[6,7-dichloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-b]pyridazin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6,7-dichloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-b]pyridazin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID178023538
Molecular FormulaC25H33Cl2N5O6
Molecular Weight570.47 g/mol
Exact Mass569.18
IUPAC Nametert-butyl N-[6,7-dichloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-b]pyridazin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC#Cc1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c(Cl)nn12
InChIInChI=1S/C25H33Cl2N5O6/c1-23(2,3)36-20(33)28-13-11-10-12-15-14-29-19-17(16(26)18(27)30-32(15)19)31(21(34)37-24(4,5)6)22(35)38-25(7,8)9/h14H,11,13H2,1-9H3,(H,28,33)
InChIKeyJWZIFLVITGCZIF-UHFFFAOYSA-N
XLogP5.98
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.47
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[6,7-dichloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-b]pyridazin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-a]pyridin-8-yl]carbamate
CID 178024578
tert-butyl N-(6-arsanylhex-3-ynyl)carbamate
CID 173136641
tert-butyl N-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]carbamate
CID 101236450
tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166874037
tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate
CID 51356016
tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
CID 176915180
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate
CID 175387422
tert-butyl N-[2-(6-chloropyrimidin-4-yl)oxyethyl]carbamate
CID 175662867
tert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate
CID 169128766
tert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate
CID 116643280
tert-butyl N-[(6-chloropyrazin-2-yl)methyl]carbamate
CID 77231610

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6,7-dichloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-b]pyridazin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6,7-dichloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-b]pyridazin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 178023538) is tert-butyl N-[6,7-dichloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-b]pyridazin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6,7-dichloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-b]pyridazin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6,7-dichloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-b]pyridazin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)NCCC#Cc1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c(Cl)nn12.
What is the InChIKey of tert-butyl N-[6,7-dichloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-b]pyridazin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is JWZIFLVITGCZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N5O6/c1-23(2,3)36-20(33)28-13-11-10-12-15-14-29-19-17(16(26)18(27)30-32(15)19)31(21(34)37-24(4,5)6)22(35)38-25(7,8)9/h14H,11,13H2,1-9H3,(H,28,33).
What are the key properties of tert-butyl N-[6,7-dichloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-b]pyridazin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6,7-dichloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-b]pyridazin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 570.47 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6,7-dichloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-b]pyridazin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 178023538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).