7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;methane;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole

C44H64BrN11O2 — CID 161315980

IUPAC7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;methane;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole
SMILESC.CCCCNC.Nc1cc(NCCC2CCOCC2)c2ccc(-n3cccn3)cc2n1.Nc1cc(NCCC2CCOCC2)c2ccc(Br)cc2n1.c1cn[nH]c1
InChIInChI=1S/C19H23N5O.C16H20BrN3O.C5H13N.C3H4N2.CH4/c20-19-13-17(21-8-4-14-5-10-25-11-6-14)16-3-2-15(12-18(16)23-19)24-9-1-7-22-24;17-12-1-2-13-14(10-16(18)20-15(13)9-12)19-6-3-11-4-7-21-8-5-11;1-3-4-5-6-2;1-2-4-5-3-1;/h1-3,7,9,12-14H,4-6,8,10-11H2,(H3,20,21,23);1-2,9-11H,3-8H2,(H3,18,19,20);6H,3-5H2,1-2H3;1-3H,(H,4,5);1H4
InChIKeyVJMRNNLXEDWHON-UHFFFAOYSA-N
MW858.98 g/mol
LogP9.09
Rot. Bonds12

About 7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;methane;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole

7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;methane;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole (PubChem CID 161315980) has the molecular formula C44H64BrN11O2 and a molecular weight of 858.98 g/mol. Its IUPAC name is 7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;methane;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole.

Molecular Properties

Compound Name7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;methane;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole
PubChem CID161315980
Molecular FormulaC44H64BrN11O2
Molecular Weight858.98 g/mol
Exact Mass857.44
IUPAC Name7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;methane;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole
SMILESC.CCCCNC.Nc1cc(NCCC2CCOCC2)c2ccc(-n3cccn3)cc2n1.Nc1cc(NCCC2CCOCC2)c2ccc(Br)cc2n1.c1cn[nH]c1
InChIInChI=1S/C19H23N5O.C16H20BrN3O.C5H13N.C3H4N2.CH4/c20-19-13-17(21-8-4-14-5-10-25-11-6-14)16-3-2-15(12-18(16)23-19)24-9-1-7-22-24;17-12-1-2-13-14(10-16(18)20-15(13)9-12)19-6-3-11-4-7-21-8-5-11;1-3-4-5-6-2;1-2-4-5-3-1;/h1-3,7,9,12-14H,4-6,8,10-11H2,(H3,20,21,23);1-2,9-11H,3-8H2,(H3,18,19,20);6H,3-5H2,1-2H3;1-3H,(H,4,5);1H4
InChIKeyVJMRNNLXEDWHON-UHFFFAOYSA-N
XLogP9.09
TPSA178.87 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500858.98
LogP ≤ 59.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;methane;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole with MolForge

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Related Compounds

7-bromo-2-(2-methoxyethyl)pyrazolo[4,3-c]quinolin-4-amine;2-(2-methoxyethyl)-7-pyrazol-1-ylpyrazolo[4,3-c]quinolin-4-amine;1H-pyrazole
CID 157753812
7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;methane;N-methylbutan-1-amine;1H-pyrazole;7-pyrazol-1-yl-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine
CID 158608739
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
7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;N-methylbutan-1-amine;1H-pyrazole;7-pyrazol-1-yl-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine
CID 167544600
3-aminopropan-1-ol;3-[(2-amino-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol;7-bromo-4-chloroquinolin-2-amine;4-chloro-7-pyrazol-1-ylquinolin-2-amine;N-methylpropan-1-amine
CID 167601291
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
7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole
CID 167688421

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;methane;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole?
The IUPAC name of 7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;methane;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole (CID 161315980) is 7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;methane;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole.
What is the SMILES notation for 7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;methane;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole?
The canonical SMILES for 7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;methane;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole is C.CCCCNC.Nc1cc(NCCC2CCOCC2)c2ccc(-n3cccn3)cc2n1.Nc1cc(NCCC2CCOCC2)c2ccc(Br)cc2n1.c1cn[nH]c1.
What is the InChIKey of 7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;methane;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole?
The InChIKey is VJMRNNLXEDWHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O.C16H20BrN3O.C5H13N.C3H4N2.CH4/c20-19-13-17(21-8-4-14-5-10-25-11-6-14)16-3-2-15(12-18(16)23-19)24-9-1-7-22-24;17-12-1-2-13-14(10-16(18)20-15(13)9-12)19-6-3-11-4-7-21-8-5-11;1-3-4-5-6-2;1-2-4-5-3-1;/h1-3,7,9,12-14H,4-6,8,10-11H2,(H3,20,21,23);1-2,9-11H,3-8H2,(H3,18,19,20);6H,3-5H2,1-2H3;1-3H,(H,4,5);1H4.
What are the key properties of 7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;methane;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole?
7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;methane;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole has a molecular weight of 858.98 g/mol, XLogP of 9.09, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-N-[2-(oxan-4-yl)ethyl]quinoline-2,4-diamine;methane;N-methylbutan-1-amine;4-N-[2-(oxan-4-yl)ethyl]-7-pyrazol-1-ylquinoline-2,4-diamine;1H-pyrazole is sourced from PubChem (CID 161315980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).