N'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate

C66H66BBr2F3N12O4 — CID 162091074

IUPACN'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate
SMILESCOC(=O)NCCCNc1nc(-c2cccc(Br)c2)cc2ncccc12.NCCCNc1nc(-c2cccc(-c3cccc(F)c3)c2)cc2ncccc12.NCCCNc1nc(-c2cccc(Br)c2)cc2ncccc12.OB(O)c1cccc(F)c1.[2H]CF
InChIInChI=1S/C23H21FN4.C19H19BrN4O2.C17H17BrN4.C6H6BFO2.CH3F/c24-19-8-2-6-17(14-19)16-5-1-7-18(13-16)21-15-22-20(9-3-11-26-22)23(28-21)27-12-4-10-25;1-26-19(25)23-10-4-9-22-18-15-7-3-8-21-17(15)12-16(24-18)13-5-2-6-14(20)11-13;18-13-5-1-4-12(10-13)15-11-16-14(6-2-8-20-16)17(22-15)21-9-3-7-19;8-6-3-1-2-5(4-6)7(9)10;1-2/h1-3,5-9,11,13-15H,4,10,12,25H2,(H,27,28);2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,24)(H,23,25);1-2,4-6,8,10-11H,3,7,9,19H2,(H,21,22);1-4,9-10H;1H3/i;;;;1D
InChIKeyZDPREOVQRBMKFD-KBJZJHATSA-N
MW1319.95 g/mol
LogP12.99
Rot. Bonds18

About N'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate

N'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate (PubChem CID 162091074) has the molecular formula C66H66BBr2F3N12O4 and a molecular weight of 1319.95 g/mol. Its IUPAC name is N'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate.

Molecular Properties

Compound NameN'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate
PubChem CID162091074
Molecular FormulaC66H66BBr2F3N12O4
Molecular Weight1319.95 g/mol
Exact Mass1317.38
IUPAC NameN'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate
SMILESCOC(=O)NCCCNc1nc(-c2cccc(Br)c2)cc2ncccc12.NCCCNc1nc(-c2cccc(-c3cccc(F)c3)c2)cc2ncccc12.NCCCNc1nc(-c2cccc(Br)c2)cc2ncccc12.OB(O)c1cccc(F)c1.[2H]CF
InChIInChI=1S/C23H21FN4.C19H19BrN4O2.C17H17BrN4.C6H6BFO2.CH3F/c24-19-8-2-6-17(14-19)16-5-1-7-18(13-16)21-15-22-20(9-3-11-26-22)23(28-21)27-12-4-10-25;1-26-19(25)23-10-4-9-22-18-15-7-3-8-21-17(15)12-16(24-18)13-5-2-6-14(20)11-13;18-13-5-1-4-12(10-13)15-11-16-14(6-2-8-20-16)17(22-15)21-9-3-7-19;8-6-3-1-2-5(4-6)7(9)10;1-2/h1-3,5-9,11,13-15H,4,10,12,25H2,(H,27,28);2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,24)(H,23,25);1-2,4-6,8,10-11H,3,7,9,19H2,(H,21,22);1-4,9-10H;1H3/i;;;;1D
InChIKeyZDPREOVQRBMKFD-KBJZJHATSA-N
XLogP12.99
TPSA244.26 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001319.95
LogP ≤ 512.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate with MolForge

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Related Compounds

1-(6-Bromoquinolin-4-yl)-3-pyrazin-2-ylurea;1-methyl-1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea;1-pyrazin-2-yl-3-[2-(trifluoromethyl)quinolin-4-yl]urea
CID 161193487
1-(6-bromoquinolin-4-yl)-1-tert-butyl-3-[6-(trifluoromethyl)pyridin-2-yl]urea;4-[4-[[6-(trifluoromethyl)pyridin-2-yl]carbamoylamino]quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 161971053
methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate
CID 59644842
N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-3-methyl-N-(2-morpholin-4-yl-5-phenyl-4-pyridinyl)-2-pyridin-2-ylquinolin-4-amine;propane
CID 144307023
6-(6-bromopyrazin-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(5-bromo-3-pyridinyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;6-[5-(4-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 157392379
N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-3-methyl-N-(2-morpholin-4-yl-5-pyridin-3-yl-4-pyridinyl)-2-pyridin-2-ylquinolin-4-amine;pyridin-3-ylboronic acid
CID 157397664
N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-3-methyl-N-(2-morpholin-4-yl-5-phenyl-4-pyridinyl)-2-pyridin-2-ylquinolin-4-amine;phenylboronic acid
CID 157793323
4-bromo-6-[(pyridin-4-ylamino)methyl]isoquinolin-3-amine;tert-butyl N-[6-(aminomethyl)-4-bromoisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-bromo-6-(bromomethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-bromo-6-[(pyridin-4-ylamino)methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 157834390
N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;cyclopropylboronic acid;N-(5-cyclopropyl-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
CID 158209692
acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine
CID 158273782
N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;(4-cyanophenyl)boronic acid;4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]benzonitrile
CID 158329284
4-Bromo-2,7-naphthyridine;5-bromo-2-oxido-2,7-naphthyridin-2-ium;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-amine;2-(2-fluorophenyl)-4-(7-oxido-2,7-naphthyridin-7-ium-4-yl)-1,8-naphthyridine
CID 158608696

Frequently Asked Questions

What is the IUPAC name of N'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate?
The IUPAC name of N'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate (CID 162091074) is N'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate.
What is the SMILES notation for N'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate?
The canonical SMILES for N'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate is COC(=O)NCCCNc1nc(-c2cccc(Br)c2)cc2ncccc12.NCCCNc1nc(-c2cccc(-c3cccc(F)c3)c2)cc2ncccc12.NCCCNc1nc(-c2cccc(Br)c2)cc2ncccc12.OB(O)c1cccc(F)c1.[2H]CF.
What is the InChIKey of N'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate?
The InChIKey is ZDPREOVQRBMKFD-KBJZJHATSA-N. The full InChI is InChI=1S/C23H21FN4.C19H19BrN4O2.C17H17BrN4.C6H6BFO2.CH3F/c24-19-8-2-6-17(14-19)16-5-1-7-18(13-16)21-15-22-20(9-3-11-26-22)23(28-21)27-12-4-10-25;1-26-19(25)23-10-4-9-22-18-15-7-3-8-21-17(15)12-16(24-18)13-5-2-6-14(20)11-13;18-13-5-1-4-12(10-13)15-11-16-14(6-2-8-20-16)17(22-15)21-9-3-7-19;8-6-3-1-2-5(4-6)7(9)10;1-2/h1-3,5-9,11,13-15H,4,10,12,25H2,(H,27,28);2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,24)(H,23,25);1-2,4-6,8,10-11H,3,7,9,19H2,(H,21,22);1-4,9-10H;1H3/i;;;;1D.
What are the key properties of N'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate?
N'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate has a molecular weight of 1319.95 g/mol, XLogP of 12.99, 18 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate is sourced from PubChem (CID 162091074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).