6-bromo-3-methylquinoline;bis(6-[3-(morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine)

C56H52BrN13O2 — CID 159537162

IUPAC6-bromo-3-methylquinoline;bis(6-[3-(morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine)
SMILESCc1cnc2ccc(Br)cc2c1.Nc1nnc(-c2ccc3ncc(CN4CCOCC4)cc3c2)c(-c2ccccc2)n1.Nc1nnc(-c2ccc3ncc(CN4CCOCC4)cc3c2)c(-c2ccccc2)n1
InChIInChI=1S/2C23H22N6O.C10H8BrN/c2*24-23-26-21(17-4-2-1-3-5-17)22(27-28-23)18-6-7-20-19(13-18)12-16(14-25-20)15-29-8-10-30-11-9-29;1-7-4-8-5-9(11)2-3-10(8)12-6-7/h2*1-7,12-14H,8-11,15H2,(H2,24,26,28);2-6H,1H3
InChIKeyMDSVDAILYNMLNH-UHFFFAOYSA-N
MW1019.03 g/mol
LogP9.64
Rot. Bonds8

About 6-bromo-3-methylquinoline;bis(6-[3-(morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine)

6-bromo-3-methylquinoline;bis(6-[3-(morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine) (PubChem CID 159537162) has the molecular formula C56H52BrN13O2 and a molecular weight of 1019.03 g/mol. Its IUPAC name is 6-bromo-3-methylquinoline;bis(6-[3-(morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine).

Molecular Properties

Compound Name6-bromo-3-methylquinoline;bis(6-[3-(morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine)
PubChem CID159537162
Molecular FormulaC56H52BrN13O2
Molecular Weight1019.03 g/mol
Exact Mass1017.36
IUPAC Name6-bromo-3-methylquinoline;bis(6-[3-(morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine)
SMILESCc1cnc2ccc(Br)cc2c1.Nc1nnc(-c2ccc3ncc(CN4CCOCC4)cc3c2)c(-c2ccccc2)n1.Nc1nnc(-c2ccc3ncc(CN4CCOCC4)cc3c2)c(-c2ccccc2)n1
InChIInChI=1S/2C23H22N6O.C10H8BrN/c2*24-23-26-21(17-4-2-1-3-5-17)22(27-28-23)18-6-7-20-19(13-18)12-16(14-25-20)15-29-8-10-30-11-9-29;1-7-4-8-5-9(11)2-3-10(8)12-6-7/h2*1-7,12-14H,8-11,15H2,(H2,24,26,28);2-6H,1H3
InChIKeyMDSVDAILYNMLNH-UHFFFAOYSA-N
XLogP9.64
TPSA192.99 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.03
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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Related Compounds

6-Bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-(trifluoromethyl)aniline;6-bromo-8-(trifluoromethyl)quinoline;bis(5-phenyl-6-[8-(trifluoromethyl)quinolin-6-yl]-1,2,4-triazin-3-amine);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 160572430
6-[3-(Morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine
CID 135234267
6-[4-(Morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine
CID 135234318
6-(3-Morpholin-4-ylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine
CID 135234380
6-(4-Morpholin-4-ylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine
CID 135234393
4-[6-[[6-(3-Bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]morpholine
CID 141377311
6-Bromo-5-(2-fluorophenyl)-1,2,4-triazin-3-amine;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-(2-fluorophenyl)-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157170075
6-Bromo-5-(3-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(3-fluorophenyl)-6-(8-fluoroquinolin-6-yl)-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157457575
6-Bromo-5-phenyl-1,2,4-triazin-3-amine;6-bromoquinazoline;bis(5-phenyl-6-quinazolin-6-yl-1,2,4-triazin-3-amine);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
CID 157855485
6-Bromo-5-(3-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(3-fluorophenyl)-6-(8-fluoroquinolin-6-yl)-1,2,4-triazin-3-amine);8-fluoro-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 158193389
6-Bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 158237315
Bis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 158260742

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methylquinoline;bis(6-[3-(morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine)?
The IUPAC name of 6-bromo-3-methylquinoline;bis(6-[3-(morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine) (CID 159537162) is 6-bromo-3-methylquinoline;bis(6-[3-(morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine).
What is the SMILES notation for 6-bromo-3-methylquinoline;bis(6-[3-(morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine)?
The canonical SMILES for 6-bromo-3-methylquinoline;bis(6-[3-(morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine) is Cc1cnc2ccc(Br)cc2c1.Nc1nnc(-c2ccc3ncc(CN4CCOCC4)cc3c2)c(-c2ccccc2)n1.Nc1nnc(-c2ccc3ncc(CN4CCOCC4)cc3c2)c(-c2ccccc2)n1.
What is the InChIKey of 6-bromo-3-methylquinoline;bis(6-[3-(morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine)?
The InChIKey is MDSVDAILYNMLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H22N6O.C10H8BrN/c2*24-23-26-21(17-4-2-1-3-5-17)22(27-28-23)18-6-7-20-19(13-18)12-16(14-25-20)15-29-8-10-30-11-9-29;1-7-4-8-5-9(11)2-3-10(8)12-6-7/h2*1-7,12-14H,8-11,15H2,(H2,24,26,28);2-6H,1H3.
What are the key properties of 6-bromo-3-methylquinoline;bis(6-[3-(morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine)?
6-bromo-3-methylquinoline;bis(6-[3-(morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine) has a molecular weight of 1019.03 g/mol, XLogP of 9.64, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methylquinoline;bis(6-[3-(morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine) is sourced from PubChem (CID 159537162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).