disodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine

C76H71BBr2F3N19Na2O7 — CID 158254335

IUPACdisodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
SMILESCC1(C)OB(c2cnc(N)c(C(F)(F)F)c2)OC1(C)C.O=CO.O=CO[O-].[C-]#[N+]C(C)(C)c1ccc(-n2cnc3nnc4ccc(-c5cnc(N)c(C)c5)cc4c32)cc1.[C-]#[N+]C(C)(C)c1ccc(-n2cnc3nnc4ccc(Br)cc4c32)cc1.[C-]#[N+]C(C)(C)c1ccc(Nc2c(N)nnc3ccc(Br)cc23)cc1.[H-].[Na+].[Na+]
InChIInChI=1S/C25H21N7.C19H14BrN5.C18H16BrN5.C12H16BF3N2O2.CH2O3.CH2O2.2Na.H/c1-15-11-17(13-28-23(15)26)16-5-10-21-20(12-16)22-24(31-30-21)29-14-32(22)19-8-6-18(7-9-19)25(2,3)27-4;1-19(2,21-3)12-4-7-14(8-5-12)25-11-22-18-17(25)15-10-13(20)6-9-16(15)23-24-18;1-18(2,21-3)11-4-7-13(8-5-11)22-16-14-10-12(19)6-9-15(14)23-24-17(16)20;1-10(2)11(3,4)20-13(19-10)7-5-8(12(14,15)16)9(17)18-6-7;2-1-4-3;2-1-3;;;/h5-14H,1-3H3,(H2,26,28);4-11H,1-2H3;4-10H,1-2H3,(H2,20,24)(H,22,23);5-6H,1-4H3,(H2,17,18);1,3H;1H,(H,2,3);;;/q;;;;;;2*+1;-1/p-1
InChIKeyFQARKDKACRRFJH-UHFFFAOYSA-M
MW1636.12 g/mol
LogP9.07
Rot. Bonds10

About disodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine

disodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 158254335) has the molecular formula C76H71BBr2F3N19Na2O7 and a molecular weight of 1636.12 g/mol. Its IUPAC name is disodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Namedisodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
PubChem CID158254335
Molecular FormulaC76H71BBr2F3N19Na2O7
Molecular Weight1636.12 g/mol
Exact Mass1633.40
IUPAC Namedisodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
SMILESCC1(C)OB(c2cnc(N)c(C(F)(F)F)c2)OC1(C)C.O=CO.O=CO[O-].[C-]#[N+]C(C)(C)c1ccc(-n2cnc3nnc4ccc(-c5cnc(N)c(C)c5)cc4c32)cc1.[C-]#[N+]C(C)(C)c1ccc(-n2cnc3nnc4ccc(Br)cc4c32)cc1.[C-]#[N+]C(C)(C)c1ccc(Nc2c(N)nnc3ccc(Br)cc23)cc1.[H-].[Na+].[Na+]
InChIInChI=1S/C25H21N7.C19H14BrN5.C18H16BrN5.C12H16BF3N2O2.CH2O3.CH2O2.2Na.H/c1-15-11-17(13-28-23(15)26)16-5-10-21-20(12-16)22-24(31-30-21)29-14-32(22)19-8-6-18(7-9-19)25(2,3)27-4;1-19(2,21-3)12-4-7-14(8-5-12)25-11-22-18-17(25)15-10-13(20)6-9-16(15)23-24-18;1-18(2,21-3)11-4-7-13(8-5-11)22-16-14-10-12(19)6-9-15(14)23-24-17(16)20;1-10(2)11(3,4)20-13(19-10)7-5-8(12(14,15)16)9(17)18-6-7;2-1-4-3;2-1-3;;;/h5-14H,1-3H3,(H2,26,28);4-11H,1-2H3;4-10H,1-2H3,(H2,20,24)(H,22,23);5-6H,1-4H3,(H2,17,18);1,3H;1H,(H,2,3);;;/q;;;;;;2*+1;-1/p-1
InChIKeyFQARKDKACRRFJH-UHFFFAOYSA-M
XLogP9.07
TPSA347.05 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001636.12
LogP ≤ 59.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze disodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

1-[5-(2-Amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-ethylquinazolin-2-amine;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159234398
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
dicesium;6-bromo-2-chloroquinoline;6-bromo-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)quinolin-2-amine;6-(2,7-dimethylindazol-5-yl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)quinolin-2-amine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydride;oxido formate;N,2,2,6,6-pentamethylpiperidin-4-amine
CID 157550421
8-Bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-phenyl-8-quinolin-6-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157831061
8-Bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;6-bromoquinoline;7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-quinolin-6-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158862912
6-Bromo-8-fluoroquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159014571
8-Bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;6-bromoquinoline;7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-quinolin-6-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160296591
6-Bromo-8-methylquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-methylquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160971505
CID 165028435
CID 165028435
dicesium;6-bromo-2-chloroquinoline;6-bromo-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)quinolin-2-amine;6-(2,7-dimethylindazol-5-yl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)quinolin-2-amine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydride;methane;oxido formate;N,2,2,6,6-pentamethylpiperidin-4-amine
CID 167624660

Frequently Asked Questions

What is the IUPAC name of disodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of disodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine (CID 158254335) is disodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for disodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for disodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine is CC1(C)OB(c2cnc(N)c(C(F)(F)F)c2)OC1(C)C.O=CO.O=CO[O-].[C-]#[N+]C(C)(C)c1ccc(-n2cnc3nnc4ccc(-c5cnc(N)c(C)c5)cc4c32)cc1.[C-]#[N+]C(C)(C)c1ccc(-n2cnc3nnc4ccc(Br)cc4c32)cc1.[C-]#[N+]C(C)(C)c1ccc(Nc2c(N)nnc3ccc(Br)cc23)cc1.[H-].[Na+].[Na+].
What is the InChIKey of disodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is FQARKDKACRRFJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21N7.C19H14BrN5.C18H16BrN5.C12H16BF3N2O2.CH2O3.CH2O2.2Na.H/c1-15-11-17(13-28-23(15)26)16-5-10-21-20(12-16)22-24(31-30-21)29-14-32(22)19-8-6-18(7-9-19)25(2,3)27-4;1-19(2,21-3)12-4-7-14(8-5-12)25-11-22-18-17(25)15-10-13(20)6-9-16(15)23-24-18;1-18(2,21-3)11-4-7-13(8-5-11)22-16-14-10-12(19)6-9-15(14)23-24-17(16)20;1-10(2)11(3,4)20-13(19-10)7-5-8(12(14,15)16)9(17)18-6-7;2-1-4-3;2-1-3;;;/h5-14H,1-3H3,(H2,26,28);4-11H,1-2H3;4-10H,1-2H3,(H2,20,24)(H,22,23);5-6H,1-4H3,(H2,17,18);1,3H;1H,(H,2,3);;;/q;;;;;;2*+1;-1/p-1.
What are the key properties of disodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
disodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 1636.12 g/mol, XLogP of 9.07, 10 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 158254335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).