3-(6-amino-3-pyridinyl)-6-bromo-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(6-amino-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C70H80B2BrN15O4 — CID 159585095

IUPAC3-(6-amino-3-pyridinyl)-6-bromo-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(6-amino-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cc1ccc(-c2ccc3ncc(-c4ccc(N)nc4)c(NCCCn4ccnc4)c3c2)cc1.Cc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ccc(-c2cnc3ccc(Br)cc3c2NCCCn2ccnc2)cn1
InChIInChI=1S/C27H26N6.C20H19BrN6.C12H18BNO2.C11H17BN2O2/c1-19-3-5-20(6-4-19)21-7-9-25-23(15-21)27(30-11-2-13-33-14-12-29-18-33)24(17-31-25)22-8-10-26(28)32-16-22;21-15-3-4-18-16(10-15)20(24-6-1-8-27-9-7-23-13-27)17(12-25-18)14-2-5-19(22)26-11-14;1-9-6-7-10(8-14-9)13-15-11(2,3)12(4,5)16-13;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h3-10,12,14-18H,2,11,13H2,1H3,(H2,28,32)(H,30,31);2-5,7,9-13H,1,6,8H2,(H2,22,26)(H,24,25);6-8H,1-5H3;5-7H,1-4H3,(H2,13,14)
InChIKeyMJMZVATVMKJQEP-UHFFFAOYSA-N
MW1297.04 g/mol
LogP12.55
Rot. Bonds15

About 3-(6-amino-3-pyridinyl)-6-bromo-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(6-amino-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

3-(6-amino-3-pyridinyl)-6-bromo-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(6-amino-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 159585095) has the molecular formula C70H80B2BrN15O4 and a molecular weight of 1297.04 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-6-bromo-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(6-amino-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-6-bromo-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(6-amino-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID159585095
Molecular FormulaC70H80B2BrN15O4
Molecular Weight1297.04 g/mol
Exact Mass1295.59
IUPAC Name3-(6-amino-3-pyridinyl)-6-bromo-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(6-amino-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cc1ccc(-c2ccc3ncc(-c4ccc(N)nc4)c(NCCCn4ccnc4)c3c2)cc1.Cc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ccc(-c2cnc3ccc(Br)cc3c2NCCCn2ccnc2)cn1
InChIInChI=1S/C27H26N6.C20H19BrN6.C12H18BNO2.C11H17BN2O2/c1-19-3-5-20(6-4-19)21-7-9-25-23(15-21)27(30-11-2-13-33-14-12-29-18-33)24(17-31-25)22-8-10-26(28)32-16-22;21-15-3-4-18-16(10-15)20(24-6-1-8-27-9-7-23-13-27)17(12-25-18)14-2-5-19(22)26-11-14;1-9-6-7-10(8-14-9)13-15-11(2,3)12(4,5)16-13;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h3-10,12,14-18H,2,11,13H2,1H3,(H2,28,32)(H,30,31);2-5,7,9-13H,1,6,8H2,(H2,22,26)(H,24,25);6-8H,1-5H3;5-7H,1-4H3,(H2,13,14)
InChIKeyMJMZVATVMKJQEP-UHFFFAOYSA-N
XLogP12.55
TPSA252.02 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.04
LogP ≤ 512.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3-(6-amino-3-pyridinyl)-6-bromo-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(6-amino-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine with MolForge

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Related Compounds

2-(4-Bromophenyl)imidazo[1,2-a]pyridine;21-[4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 157059758
2-Bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 157109864
1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-phenylurea;4-bromonaphthalen-1-amine;1-(4-bromonaphthalen-1-yl)-3-phenylurea;tert-butyl N-[4-(8-amino-1-bromo-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl)cyclohex-3-en-1-yl]-N-methylcarbamate;tert-butyl N-[4-[8-amino-1-[4-(phenylcarbamoylamino)naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]-N-methylcarbamate;1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]urea
CID 157163396
6-Bromo-9-phenylpyrido[2,3-b]indole;[9-(2,4-diphenylpyrimidin-5-yl)carbazol-2-yl]boronic acid;6-[9-(2,4-diphenylpyrimidin-5-yl)carbazol-2-yl]-9-phenylpyrido[2,3-b]indole
CID 157242944
4-[3-[4,6-Bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline
CID 157365885
2-(4-Bromophenyl)imidazo[1,2-a]pyridine;22-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;methane;22-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 157390203
8-Bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-phenylpyrido[3,2-b]indole
CID 157444501
4-bromo-2-fluoropyridine;bis(4-bromo-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine);6-bromoquinazolin-4-amine;2-pyrrolidin-1-ylethanamine;bis(6-[2-(3-pyrrolidin-1-ylpropyl)-4-pyridinyl]quinazolin-4-amine);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
CID 157485967
9-Bromo-10-naphthalen-1-ylanthracene;3,4-diphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-c][1,5]naphthyridine;2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,4-diphenylimidazo[4,5-c][1,5]naphthyridine
CID 157633541
2-[3,5-Bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridine;7-bromo-3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridine
CID 157677186
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-(8-fluoroquinolin-6-yl)imidazo[1,2-a]pyrazin-8-amine;5-(8-fluoroquinolin-6-yl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 158034720

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-6-bromo-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(6-amino-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 3-(6-amino-3-pyridinyl)-6-bromo-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(6-amino-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 159585095) is 3-(6-amino-3-pyridinyl)-6-bromo-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(6-amino-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-6-bromo-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(6-amino-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-6-bromo-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(6-amino-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cc1ccc(-c2ccc3ncc(-c4ccc(N)nc4)c(NCCCn4ccnc4)c3c2)cc1.Cc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ccc(-c2cnc3ccc(Br)cc3c2NCCCn2ccnc2)cn1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-6-bromo-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(6-amino-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is MJMZVATVMKJQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6.C20H19BrN6.C12H18BNO2.C11H17BN2O2/c1-19-3-5-20(6-4-19)21-7-9-25-23(15-21)27(30-11-2-13-33-14-12-29-18-33)24(17-31-25)22-8-10-26(28)32-16-22;21-15-3-4-18-16(10-15)20(24-6-1-8-27-9-7-23-13-27)17(12-25-18)14-2-5-19(22)26-11-14;1-9-6-7-10(8-14-9)13-15-11(2,3)12(4,5)16-13;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h3-10,12,14-18H,2,11,13H2,1H3,(H2,28,32)(H,30,31);2-5,7,9-13H,1,6,8H2,(H2,22,26)(H,24,25);6-8H,1-5H3;5-7H,1-4H3,(H2,13,14).
What are the key properties of 3-(6-amino-3-pyridinyl)-6-bromo-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(6-amino-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
3-(6-amino-3-pyridinyl)-6-bromo-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(6-amino-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1297.04 g/mol, XLogP of 12.55, 15 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-6-bromo-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(6-amino-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 159585095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).