2-amino-4-bromo-5-chlorobenzoic acid;2-amino-7-bromo-6-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-6-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-6-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;methane;methanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride

C78H101BBr3Cl6N23O12 — CID 165049780

About 2-amino-4-bromo-5-chlorobenzoic acid;2-amino-7-bromo-6-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-6-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-6-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;methane;methanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride

2-amino-4-bromo-5-chlorobenzoic acid;2-amino-7-bromo-6-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-6-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-6-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;methane;methanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride (PubChem CID 165049780) has the molecular formula C78H101BBr3Cl6N23O12 and a molecular weight of 2016.06 g/mol. Its IUPAC name is 2-amino-4-bromo-5-chlorobenzoic acid;2-amino-7-bromo-6-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-6-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-6-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;methane;methanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-4-bromo-5-chlorobenzoic acid;2-amino-7-bromo-6-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-6-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-6-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;methane;methanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride
• PubChem CID: 165049780
• Molecular Formula: C78H101BBr3Cl6N23O12
• Molecular Weight: 2016.06 g/mol
• Exact Mass: 2009.38
• IUPAC Name: 2-amino-4-bromo-5-chlorobenzoic acid;2-amino-7-bromo-6-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-6-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-6-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;methane;methanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride
• SMILES: C.CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.CO.Cl.NCCCO.Nc1cc(Br)c(Cl)cc1C(=O)O.Nc1nc(NCCCO)c2cc(Cl)c(-c3ccn[nH]3)cc2n1.Nc1nc(NCCCO)c2cc(Cl)c(-c3ccnn3C3CCCCO3)cc2n1.Nc1nc(NCCCO)c2cc(Cl)c(Br)cc2n1.Nc1nc2cc(Br)c(Cl)cc2c(=O)[nH]1
• InChI: InChI=1S/C19H23ClN6O2.C14H23BN2O3.C14H15ClN6O.C11H12BrClN4O.C8H5BrClN3O.C7H5BrClNO2.C3H9NO.CH4O.CH4.ClH/c20-14-10-13-15(24-19(21)25-18(13)22-6-3-8-27)11-12(14)16-5-7-23-26(16)17-4-1-2-9-28-17;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;15-10-6-9-12(7-8(10)11-2-4-18-21-11)19-14(16)20-13(9)17-3-1-5-22;12-7-5-9-6(4-8(7)13)10(15-2-1-3-18)17-11(14)16-9;9-4-2-6-3(1-5(4)10)7(14)13-8(11)12-6;8-4-2-6(10)3(7(11)12)1-5(4)9;4-2-1-3-5;1-2;;/h5,7,10-11,17,27H,1-4,6,8-9H2,(H3,21,22,24,25);8-9,12H,5-7,10H2,1-4H3;2,4,6-7,22H,1,3,5H2,(H,18,21)(H3,16,17,19,20);4-5,18H,1-3H2,(H3,14,15,16,17);1-2H,(H3,11,12,13,14);1-2H,10H2,(H,11,12);5H,1-4H2;2H,1H3;1H4;1H
• InChIKey: HUOIIWNCNORKOY-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 554.99 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2016.06
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-5-chlorobenzoic acid;2-amino-7-bromo-6-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-6-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-6-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;methane;methanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride?

The IUPAC name of 2-amino-4-bromo-5-chlorobenzoic acid;2-amino-7-bromo-6-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-6-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-6-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;methane;methanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride (CID 165049780) is 2-amino-4-bromo-5-chlorobenzoic acid;2-amino-7-bromo-6-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-6-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-6-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;methane;methanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride.

What is the SMILES notation for 2-amino-4-bromo-5-chlorobenzoic acid;2-amino-7-bromo-6-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-6-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-6-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;methane;methanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride?

The canonical SMILES for 2-amino-4-bromo-5-chlorobenzoic acid;2-amino-7-bromo-6-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-6-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-6-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;methane;methanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride is C.CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.CO.Cl.NCCCO.Nc1cc(Br)c(Cl)cc1C(=O)O.Nc1nc(NCCCO)c2cc(Cl)c(-c3ccn[nH]3)cc2n1.Nc1nc(NCCCO)c2cc(Cl)c(-c3ccnn3C3CCCCO3)cc2n1.Nc1nc(NCCCO)c2cc(Cl)c(Br)cc2n1.Nc1nc2cc(Br)c(Cl)cc2c(=O)[nH]1.

What is the InChIKey of 2-amino-4-bromo-5-chlorobenzoic acid;2-amino-7-bromo-6-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-6-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-6-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;methane;methanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride?

The InChIKey is HUOIIWNCNORKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O2.C14H23BN2O3.C14H15ClN6O.C11H12BrClN4O.C8H5BrClN3O.C7H5BrClNO2.C3H9NO.CH4O.CH4.ClH/c20-14-10-13-15(24-19(21)25-18(13)22-6-3-8-27)11-12(14)16-5-7-23-26(16)17-4-1-2-9-28-17;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;15-10-6-9-12(7-8(10)11-2-4-18-21-11)19-14(16)20-13(9)17-3-1-5-22;12-7-5-9-6(4-8(7)13)10(15-2-1-3-18)17-11(14)16-9;9-4-2-6-3(1-5(4)10)7(14)13-8(11)12-6;8-4-2-6(10)3(7(11)12)1-5(4)9;4-2-1-3-5;1-2;;/h5,7,10-11,17,27H,1-4,6,8-9H2,(H3,21,22,24,25);8-9,12H,5-7,10H2,1-4H3;2,4,6-7,22H,1,3,5H2,(H,18,21)(H3,16,17,19,20);4-5,18H,1-3H2,(H3,14,15,16,17);1-2H,(H3,11,12,13,14);1-2H,10H2,(H,11,12);5H,1-4H2;2H,1H3;1H4;1H.

What are the key properties of 2-amino-4-bromo-5-chlorobenzoic acid;2-amino-7-bromo-6-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-6-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-6-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;methane;methanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride?

2-amino-4-bromo-5-chlorobenzoic acid;2-amino-7-bromo-6-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-6-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-6-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;methane;methanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride has a molecular weight of 2016.06 g/mol, XLogP of 13.87, 20 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-bromo-5-chlorobenzoic acid;2-amino-7-bromo-6-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-6-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-6-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;methane;methanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride is sourced from PubChem (CID 165049780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).