sodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride

C68H90BBr4ClF4N19NaO15 — CID 165052688

IUPACsodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
SMILESCC1(C)OB(c2ccn[nH]2)OC1(C)C.COC(=O)c1c(F)cc(Br)cc1F.COC(=O)c1c(F)cc(Br)cc1OC.COc1cc(-c2ccn[nH]2)cc2nc(N)nc(NCCCO)c12.COc1cc(Br)cc2nc(N)[nH]c(=O)c12.COc1cc(Br)cc2nc(N)nc(NCCCO)c12.C[O-].Cl.NCCCO.[2H]CF.[H]N=C(N)N.[Na+]
InChIInChI=1S/C15H18N6O2.C12H15BrN4O2.C9H15BN2O2.C9H8BrFO3.C9H8BrN3O2.C8H5BrF2O2.C3H9NO.CH3F.CH5N3.CH3O.ClH.Na/c1-23-12-8-9(10-3-5-18-21-10)7-11-13(12)14(17-4-2-6-22)20-15(16)19-11;1-19-9-6-7(13)5-8-10(9)11(15-3-2-4-18)17-12(14)16-8;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-13-7-4-5(10)3-6(11)8(7)9(12)14-2;1-15-6-3-4(10)2-5-7(6)8(14)13-9(11)12-5;1-13-8(12)7-5(10)2-4(9)3-6(7)11;4-2-1-3-5;1-2;2-1(3)4;1-2;;/h3,5,7-8,22H,2,4,6H2,1H3,(H,18,21)(H3,16,17,19,20);5-6,18H,2-4H2,1H3,(H3,14,15,16,17);5-6H,1-4H3,(H,11,12);3-4H,1-2H3;2-3H,1H3,(H3,11,12,13,14);2-3H,1H3;5H,1-4H2;1H3;(H5,2,3,4);1H3;1H;/q;;;;;;;;;-1;;+1/i;;;;;;;1D;;;;
InChIKeyYHHYYDHIPHBQSV-IEHJNSKQSA-N
MW1879.46 g/mol
LogP5.22
Rot. Bonds18

About sodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride

sodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride (PubChem CID 165052688) has the molecular formula C68H90BBr4ClF4N19NaO15 and a molecular weight of 1879.46 g/mol. Its IUPAC name is sodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride.

Molecular Properties

Compound Namesodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
PubChem CID165052688
Molecular FormulaC68H90BBr4ClF4N19NaO15
Molecular Weight1879.46 g/mol
Exact Mass1874.33
IUPAC Namesodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
SMILESCC1(C)OB(c2ccn[nH]2)OC1(C)C.COC(=O)c1c(F)cc(Br)cc1F.COC(=O)c1c(F)cc(Br)cc1OC.COc1cc(-c2ccn[nH]2)cc2nc(N)nc(NCCCO)c12.COc1cc(Br)cc2nc(N)[nH]c(=O)c12.COc1cc(Br)cc2nc(N)nc(NCCCO)c12.C[O-].Cl.NCCCO.[2H]CF.[H]N=C(N)N.[Na+]
InChIInChI=1S/C15H18N6O2.C12H15BrN4O2.C9H15BN2O2.C9H8BrFO3.C9H8BrN3O2.C8H5BrF2O2.C3H9NO.CH3F.CH5N3.CH3O.ClH.Na/c1-23-12-8-9(10-3-5-18-21-10)7-11-13(12)14(17-4-2-6-22)20-15(16)19-11;1-19-9-6-7(13)5-8-10(9)11(15-3-2-4-18)17-12(14)16-8;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-13-7-4-5(10)3-6(11)8(7)9(12)14-2;1-15-6-3-4(10)2-5-7(6)8(14)13-9(11)12-5;1-13-8(12)7-5(10)2-4(9)3-6(7)11;4-2-1-3-5;1-2;2-1(3)4;1-2;;/h3,5,7-8,22H,2,4,6H2,1H3,(H,18,21)(H3,16,17,19,20);5-6,18H,2-4H2,1H3,(H3,14,15,16,17);5-6H,1-4H3,(H,11,12);3-4H,1-2H3;2-3H,1H3,(H3,11,12,13,14);2-3H,1H3;5H,1-4H2;1H3;(H5,2,3,4);1H3;1H;/q;;;;;;;;;-1;;+1/i;;;;;;;1D;;;;
InChIKeyYHHYYDHIPHBQSV-IEHJNSKQSA-N
XLogP5.22
TPSA550.43 Ų
H-Bond Donors15
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001879.46
LogP ≤ 55.22
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze sodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
CID 164968537
2-amino-7-bromo-5-methyl-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methylquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methyl-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-fluoro-6-methylbenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
CID 164997066
2-amino-7-bromo-5-(dimethylamino)-3H-quinazolin-4-one;3-[[2-amino-7-bromo-5-(dimethylamino)quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-5-(dimethylamino)-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-(dimethylamino)-6-fluorobenzoate;propane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;hydrochloride
CID 165106522

Frequently Asked Questions

What is the IUPAC name of sodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?
The IUPAC name of sodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride (CID 165052688) is sodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride.
What is the SMILES notation for sodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?
The canonical SMILES for sodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride is CC1(C)OB(c2ccn[nH]2)OC1(C)C.COC(=O)c1c(F)cc(Br)cc1F.COC(=O)c1c(F)cc(Br)cc1OC.COc1cc(-c2ccn[nH]2)cc2nc(N)nc(NCCCO)c12.COc1cc(Br)cc2nc(N)[nH]c(=O)c12.COc1cc(Br)cc2nc(N)nc(NCCCO)c12.C[O-].Cl.NCCCO.[2H]CF.[H]N=C(N)N.[Na+].
What is the InChIKey of sodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?
The InChIKey is YHHYYDHIPHBQSV-IEHJNSKQSA-N. The full InChI is InChI=1S/C15H18N6O2.C12H15BrN4O2.C9H15BN2O2.C9H8BrFO3.C9H8BrN3O2.C8H5BrF2O2.C3H9NO.CH3F.CH5N3.CH3O.ClH.Na/c1-23-12-8-9(10-3-5-18-21-10)7-11-13(12)14(17-4-2-6-22)20-15(16)19-11;1-19-9-6-7(13)5-8-10(9)11(15-3-2-4-18)17-12(14)16-8;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-13-7-4-5(10)3-6(11)8(7)9(12)14-2;1-15-6-3-4(10)2-5-7(6)8(14)13-9(11)12-5;1-13-8(12)7-5(10)2-4(9)3-6(7)11;4-2-1-3-5;1-2;2-1(3)4;1-2;;/h3,5,7-8,22H,2,4,6H2,1H3,(H,18,21)(H3,16,17,19,20);5-6,18H,2-4H2,1H3,(H3,14,15,16,17);5-6H,1-4H3,(H,11,12);3-4H,1-2H3;2-3H,1H3,(H3,11,12,13,14);2-3H,1H3;5H,1-4H2;1H3;(H5,2,3,4);1H3;1H;/q;;;;;;;;;-1;;+1/i;;;;;;;1D;;;;.
What are the key properties of sodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?
sodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride has a molecular weight of 1879.46 g/mol, XLogP of 5.22, 18 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride is sourced from PubChem (CID 165052688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).