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

C41H48BrN15 — CID 167544600

IUPAC7-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
SMILESCCCCNC.Nc1cc(NCCc2cccnn2)c2ccc(-n3cccn3)cc2n1.Nc1cc(NCCc2cccnn2)c2ccc(Br)cc2n1.c1cn[nH]c1
InChIInChI=1S/C18H17N7.C15H14BrN5.C5H13N.C3H4N2/c19-18-12-16(20-9-6-13-3-1-7-21-24-13)15-5-4-14(11-17(15)23-18)25-10-2-8-22-25;16-10-3-4-12-13(9-15(17)20-14(12)8-10)18-7-5-11-2-1-6-19-21-11;1-3-4-5-6-2;1-2-4-5-3-1/h1-5,7-8,10-12H,6,9H2,(H3,19,20,23);1-4,6,8-9H,5,7H2,(H3,17,18,20);6H,3-5H2,1-2H3;1-3H,(H,4,5)
InChIKeyBPWLOMQLJPQMKW-UHFFFAOYSA-N
MW830.84 g/mol
LogP6.89
Rot. Bonds12

About 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

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 (PubChem CID 167544600) has the molecular formula C41H48BrN15 and a molecular weight of 830.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID167544600
Molecular FormulaC41H48BrN15
Molecular Weight830.84 g/mol
Exact Mass829.34
IUPAC Name7-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
SMILESCCCCNC.Nc1cc(NCCc2cccnn2)c2ccc(-n3cccn3)cc2n1.Nc1cc(NCCc2cccnn2)c2ccc(Br)cc2n1.c1cn[nH]c1
InChIInChI=1S/C18H17N7.C15H14BrN5.C5H13N.C3H4N2/c19-18-12-16(20-9-6-13-3-1-7-21-24-13)15-5-4-14(11-17(15)23-18)25-10-2-8-22-25;16-10-3-4-12-13(9-15(17)20-14(12)8-10)18-7-5-11-2-1-6-19-21-11;1-3-4-5-6-2;1-2-4-5-3-1/h1-5,7-8,10-12H,6,9H2,(H3,19,20,23);1-4,6,8-9H,5,7H2,(H3,17,18,20);6H,3-5H2,1-2H3;1-3H,(H,4,5)
InChIKeyBPWLOMQLJPQMKW-UHFFFAOYSA-N
XLogP6.89
TPSA211.97 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500830.84
LogP ≤ 56.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

7-bromo-5-fluoro-4-N-(1H-pyrazol-5-ylmethyl)quinoline-2,4-diamine
CID 154649617
5-bromo-2-N-(1H-indazol-4-yl)-4-N-(2-pyridin-2-ylethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(2-pyridin-2-ylethyl)-2-N-quinolin-6-ylpyrimidine-2,4-diamine
CID 69706840
2-N-(4-bromophenyl)-4-N-(1H-pyrazol-5-yl)quinazoline-2,4-diamine;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;2-N-phenyl-4-N-(1H-pyrazol-5-yl)quinazoline-2,4-diamine;N-(1H-pyrazol-5-yl)quinazolin-4-amine
CID 91410397
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
6-bromo-1-(6-fluoro-2-pyridinyl)indazole;6-bromo-2-(6-fluoro-2-pyridinyl)indazole;6-bromo-1H-indazole;2,6-difluoropyridine
CID 158344156
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
1-(3-Bromophenyl)-3,5-dimethylpyrazole;18-bromo-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;2-prop-1-en-2-ylaniline
CID 159444426
6-bromo-N,N-dimethyl-1-(6-methyl-2-pyridinyl)indazol-4-amine;6-bromo-N,N-dimethyl-2-(6-methyl-2-pyridinyl)indazol-4-amine;6-bromo-1-(6-methyl-2-pyridinyl)indazol-4-amine;6-bromo-2-(6-methyl-2-pyridinyl)indazol-4-amine
CID 160412106
6-bromo-N,4-dimethylquinazolin-2-amine;N,4-dimethyl-6-pyrazol-1-ylquinazolin-2-amine;1H-pyrazole
CID 161258504
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
N-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine
CID 162019169
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CID 162069862

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCNC.Nc1cc(NCCc2cccnn2)c2ccc(-n3cccn3)cc2n1.Nc1cc(NCCc2cccnn2)c2ccc(Br)cc2n1.c1cn[nH]c1.
What is the InChIKey of 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?
The InChIKey is BPWLOMQLJPQMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7.C15H14BrN5.C5H13N.C3H4N2/c19-18-12-16(20-9-6-13-3-1-7-21-24-13)15-5-4-14(11-17(15)23-18)25-10-2-8-22-25;16-10-3-4-12-13(9-15(17)20-14(12)8-10)18-7-5-11-2-1-6-19-21-11;1-3-4-5-6-2;1-2-4-5-3-1/h1-5,7-8,10-12H,6,9H2,(H3,19,20,23);1-4,6,8-9H,5,7H2,(H3,17,18,20);6H,3-5H2,1-2H3;1-3H,(H,4,5).
What are the key properties of 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?
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 has a molecular weight of 830.84 g/mol, XLogP of 6.89, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167544600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).