tert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride

C58H60Cl2N20O2 — CID 158557049

IUPACtert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride
SMILESC.CC(N)c1cc2nccn2nc1-c1ccccc1.CC(NC(=O)OC(C)(C)C)c1cc2nccn2nc1-c1ccccc1.Cl.[C-]#[N+]c1c(N)ncnc1Cl.[C-]#[N+]c1c(N)ncnc1NC(C)c1cc2nccn2nc1-c1ccccc1
InChIInChI=1S/C19H16N8.C19H22N4O2.C14H14N4.C5H3ClN4.CH4.ClH/c1-12(25-19-17(21-2)18(20)23-11-24-19)14-10-15-22-8-9-27(15)26-16(14)13-6-4-3-5-7-13;1-13(21-18(24)25-19(2,3)4)15-12-16-20-10-11-23(16)22-17(15)14-8-6-5-7-9-14;1-10(15)12-9-13-16-7-8-18(13)17-14(12)11-5-3-2-4-6-11;1-8-3-4(6)9-2-10-5(3)7;;/h3-12H,1H3,(H3,20,23,24,25);5-13H,1-4H3,(H,21,24);2-10H,15H2,1H3;2H,(H2,7,9,10);1H4;1H
InChIKeyHPMGBFZTKQYQCH-UHFFFAOYSA-N
MW1140.16 g/mol
LogP12.21
Rot. Bonds9

About tert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride

tert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride (PubChem CID 158557049) has the molecular formula C58H60Cl2N20O2 and a molecular weight of 1140.16 g/mol. Its IUPAC name is tert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride
PubChem CID158557049
Molecular FormulaC58H60Cl2N20O2
Molecular Weight1140.16 g/mol
Exact Mass1138.46
IUPAC Nametert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride
SMILESC.CC(N)c1cc2nccn2nc1-c1ccccc1.CC(NC(=O)OC(C)(C)C)c1cc2nccn2nc1-c1ccccc1.Cl.[C-]#[N+]c1c(N)ncnc1Cl.[C-]#[N+]c1c(N)ncnc1NC(C)c1cc2nccn2nc1-c1ccccc1
InChIInChI=1S/C19H16N8.C19H22N4O2.C14H14N4.C5H3ClN4.CH4.ClH/c1-12(25-19-17(21-2)18(20)23-11-24-19)14-10-15-22-8-9-27(15)26-16(14)13-6-4-3-5-7-13;1-13(21-18(24)25-19(2,3)4)15-12-16-20-10-11-23(16)22-17(15)14-8-6-5-7-9-14;1-10(15)12-9-13-16-7-8-18(13)17-14(12)11-5-3-2-4-6-11;1-8-3-4(6)9-2-10-5(3)7;;/h3-12H,1H3,(H3,20,23,24,25);5-13H,1-4H3,(H,21,24);2-10H,15H2,1H3;2H,(H2,7,9,10);1H4;1H
InChIKeyHPMGBFZTKQYQCH-UHFFFAOYSA-N
XLogP12.21
TPSA279.27 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.16
LogP ≤ 512.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride with MolForge

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Related Compounds

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US10294229, Example 342
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US10844067, Example 29
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Tert-butyl 4-[[6-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate
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Tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
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5-{7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidin-5-yl}-2-(tert-butoxycarbonyl)-(1R)-2,5-diaza-bicyclo[2.2.1]heptane
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tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride?
The IUPAC name of tert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride (CID 158557049) is tert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride?
The canonical SMILES for tert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride is C.CC(N)c1cc2nccn2nc1-c1ccccc1.CC(NC(=O)OC(C)(C)C)c1cc2nccn2nc1-c1ccccc1.Cl.[C-]#[N+]c1c(N)ncnc1Cl.[C-]#[N+]c1c(N)ncnc1NC(C)c1cc2nccn2nc1-c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride?
The InChIKey is HPMGBFZTKQYQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8.C19H22N4O2.C14H14N4.C5H3ClN4.CH4.ClH/c1-12(25-19-17(21-2)18(20)23-11-24-19)14-10-15-22-8-9-27(15)26-16(14)13-6-4-3-5-7-13;1-13(21-18(24)25-19(2,3)4)15-12-16-20-10-11-23(16)22-17(15)14-8-6-5-7-9-14;1-10(15)12-9-13-16-7-8-18(13)17-14(12)11-5-3-2-4-6-11;1-8-3-4(6)9-2-10-5(3)7;;/h3-12H,1H3,(H3,20,23,24,25);5-13H,1-4H3,(H,21,24);2-10H,15H2,1H3;2H,(H2,7,9,10);1H4;1H.
What are the key properties of tert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride?
tert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride has a molecular weight of 1140.16 g/mol, XLogP of 12.21, 9 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride is sourced from PubChem (CID 158557049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).