7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C57H61BBr2ClN19O2 — CID 167599511

IUPAC7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2ccn[nH]2)OC1(C)C.NCCc1cccnn1.Nc1cc(Cl)c2ccc(Br)cc2n1.Nc1cc(NCCc2cccnn2)c2ccc(-c3ccn[nH]3)cc2n1.Nc1cc(NCCc2cccnn2)c2ccc(Br)cc2n1
InChIInChI=1S/C18H17N7.C15H14BrN5.C9H15BN2O2.C9H6BrClN2.C6H9N3/c19-18-11-16(20-8-5-13-2-1-7-21-24-13)14-4-3-12(10-17(14)23-18)15-6-9-22-25-15;16-10-3-4-12-13(9-15(17)20-14(12)8-10)18-7-5-11-2-1-6-19-21-11;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;10-5-1-2-6-7(11)4-9(12)13-8(6)3-5;7-4-3-6-2-1-5-8-9-6/h1-4,6-7,9-11H,5,8H2,(H,22,25)(H3,19,20,23);1-4,6,8-9H,5,7H2,(H3,17,18,20);5-6H,1-4H3,(H,11,12);1-4H,(H2,12,13);1-2,5H,3-4,7H2
InChIKeyJNOYIIQKFAKJHE-UHFFFAOYSA-N
MW1250.32 g/mol
LogP9.60
Rot. Bonds12

About 7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 167599511) has the molecular formula C57H61BBr2ClN19O2 and a molecular weight of 1250.32 g/mol. Its IUPAC name is 7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID167599511
Molecular FormulaC57H61BBr2ClN19O2
Molecular Weight1250.32 g/mol
Exact Mass1247.34
IUPAC Name7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2ccn[nH]2)OC1(C)C.NCCc1cccnn1.Nc1cc(Cl)c2ccc(Br)cc2n1.Nc1cc(NCCc2cccnn2)c2ccc(-c3ccn[nH]3)cc2n1.Nc1cc(NCCc2cccnn2)c2ccc(Br)cc2n1
InChIInChI=1S/C18H17N7.C15H14BrN5.C9H15BN2O2.C9H6BrClN2.C6H9N3/c19-18-11-16(20-8-5-13-2-1-7-21-24-13)14-4-3-12(10-17(14)23-18)15-6-9-22-25-15;16-10-3-4-12-13(9-15(17)20-14(12)8-10)18-7-5-11-2-1-6-19-21-11;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;10-5-1-2-6-7(11)4-9(12)13-8(6)3-5;7-4-3-6-2-1-5-8-9-6/h1-4,6-7,9-11H,5,8H2,(H,22,25)(H3,19,20,23);1-4,6,8-9H,5,7H2,(H3,17,18,20);5-6H,1-4H3,(H,11,12);1-4H,(H2,12,13);1-2,5H,3-4,7H2
InChIKeyJNOYIIQKFAKJHE-UHFFFAOYSA-N
XLogP9.60
TPSA319.97 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001250.32
LogP ≤ 59.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole with MolForge

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Related Compounds

6-bromo-1H-indazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(1H-indazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 157791551
7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;ethane;methane;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 158405471
7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;ethane;methane;2-(oxan-4-yl)ethanamine;4-N-[2-(oxan-4-yl)ethyl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
CID 158656823
5-Bromopyridin-3-amine;5-[1-(3-chloro-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(3-chloro-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159886006
4,7-bis[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;4,7-bis(1H-pyrazol-5-yl)quinolin-2-amine;7-bromo-4-chloroquinolin-2-amine;methanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160864121
6-Bromo-2-chloroquinoline;6-bromo-2-pyrazol-1-ylquinoline;1,3-dihydropyrazol-3-ylium;dodeca-2,4,6,8,10-pentayne;2-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 163562192
3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-4-yl]amino]propanoic acid;3-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-1-morpholin-4-ylpropan-1-one;7-bromo-4-chloroquinolin-2-amine;tert-butyl 3-[(2-amino-7-bromoquinolin-4-yl)amino]propanoate;tert-butyl 3-aminopropanoate;morpholine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 167611280
7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;2-(oxan-4-yl)ethanamine;4-N-[2-(oxan-4-yl)ethyl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
CID 167635993

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 167599511) is 7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2ccn[nH]2)OC1(C)C.NCCc1cccnn1.Nc1cc(Cl)c2ccc(Br)cc2n1.Nc1cc(NCCc2cccnn2)c2ccc(-c3ccn[nH]3)cc2n1.Nc1cc(NCCc2cccnn2)c2ccc(Br)cc2n1.
What is the InChIKey of 7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is JNOYIIQKFAKJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7.C15H14BrN5.C9H15BN2O2.C9H6BrClN2.C6H9N3/c19-18-11-16(20-8-5-13-2-1-7-21-24-13)14-4-3-12(10-17(14)23-18)15-6-9-22-25-15;16-10-3-4-12-13(9-15(17)20-14(12)8-10)18-7-5-11-2-1-6-19-21-11;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;10-5-1-2-6-7(11)4-9(12)13-8(6)3-5;7-4-3-6-2-1-5-8-9-6/h1-4,6-7,9-11H,5,8H2,(H,22,25)(H3,19,20,23);1-4,6,8-9H,5,7H2,(H3,17,18,20);5-6H,1-4H3,(H,11,12);1-4H,(H2,12,13);1-2,5H,3-4,7H2.
What are the key properties of 7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 1250.32 g/mol, XLogP of 9.60, 12 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-chloroquinolin-2-amine;7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;2-pyridazin-3-ylethanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 167599511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).