3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride

C71H85BBr3Cl5FN27O9 — CID 165037397

IUPAC3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;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)cc1Cl.Cl.NCCCO.Nc1nc(NCCCO)c2c(-c3ccn[nH]3)cc(-c3ccn[nH]3)cc2n1.Nc1nc(NCCCO)c2c(Cl)cc(-c3ccn[nH]3)cc2n1.Nc1nc(NCCCO)c2c(Cl)cc(Br)cc2n1.Nc1nc2cc(Br)cc(Cl)c2c(=O)[nH]1.[H]N=C(N)N
InChIInChI=1S/C17H18N8O.C14H15ClN6O.C11H12BrClN4O.C9H15BN2O2.C8H5BrClFO2.C8H5BrClN3O.C3H9NO.CH5N3.ClH/c18-17-22-14-9-10(12-2-5-20-24-12)8-11(13-3-6-21-25-13)15(14)16(23-17)19-4-1-7-26;15-9-6-8(10-2-4-18-21-10)7-11-12(9)13(17-3-1-5-22)20-14(16)19-11;12-6-4-7(13)9-8(5-6)16-11(14)17-10(9)15-2-1-3-18;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-13-8(12)7-5(10)2-4(9)3-6(7)11;9-3-1-4(10)6-5(2-3)12-8(11)13-7(6)14;4-2-1-3-5;2-1(3)4;/h2-3,5-6,8-9,26H,1,4,7H2,(H,20,24)(H,21,25)(H3,18,19,22,23);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);5-6H,1-4H3,(H,11,12);2-3H,1H3;1-2H,(H3,11,12,13,14);5H,1-4H2;(H5,2,3,4);1H
InChIKeyPXLFHLSDBYDZIL-UHFFFAOYSA-N
MW1907.43 g/mol
LogP10.50
Rot. Bonds19

About 3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride

3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride (PubChem CID 165037397) has the molecular formula C71H85BBr3Cl5FN27O9 and a molecular weight of 1907.43 g/mol. Its IUPAC name is 3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride.

Molecular Properties

Compound Name3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
PubChem CID165037397
Molecular FormulaC71H85BBr3Cl5FN27O9
Molecular Weight1907.43 g/mol
Exact Mass1901.31
IUPAC Name3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;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)cc1Cl.Cl.NCCCO.Nc1nc(NCCCO)c2c(-c3ccn[nH]3)cc(-c3ccn[nH]3)cc2n1.Nc1nc(NCCCO)c2c(Cl)cc(-c3ccn[nH]3)cc2n1.Nc1nc(NCCCO)c2c(Cl)cc(Br)cc2n1.Nc1nc2cc(Br)cc(Cl)c2c(=O)[nH]1.[H]N=C(N)N
InChIInChI=1S/C17H18N8O.C14H15ClN6O.C11H12BrClN4O.C9H15BN2O2.C8H5BrClFO2.C8H5BrClN3O.C3H9NO.CH5N3.ClH/c18-17-22-14-9-10(12-2-5-20-24-12)8-11(13-3-6-21-25-13)15(14)16(23-17)19-4-1-7-26;15-9-6-8(10-2-4-18-21-10)7-11-12(9)13(17-3-1-5-22)20-14(16)19-11;12-6-4-7(13)9-8(5-6)16-11(14)17-10(9)15-2-1-3-18;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-13-8(12)7-5(10)2-4(9)3-6(7)11;9-3-1-4(10)6-5(2-3)12-8(11)13-7(6)14;4-2-1-3-5;2-1(3)4;/h2-3,5-6,8-9,26H,1,4,7H2,(H,20,24)(H,21,25)(H3,18,19,22,23);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);5-6H,1-4H3,(H,11,12);2-3H,1H3;1-2H,(H3,11,12,13,14);5H,1-4H2;(H5,2,3,4);1H
InChIKeyPXLFHLSDBYDZIL-UHFFFAOYSA-N
XLogP10.50
TPSA605.57 Ų
H-Bond Donors20
H-Bond Acceptors29
Rotatable Bonds19
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001907.43
LogP ≤ 510.50
H-Bond Donors ≤ 520
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 3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride with MolForge

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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-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
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 3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?
The IUPAC name of 3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride (CID 165037397) is 3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride.
What is the SMILES notation for 3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?
The canonical SMILES for 3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;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)cc1Cl.Cl.NCCCO.Nc1nc(NCCCO)c2c(-c3ccn[nH]3)cc(-c3ccn[nH]3)cc2n1.Nc1nc(NCCCO)c2c(Cl)cc(-c3ccn[nH]3)cc2n1.Nc1nc(NCCCO)c2c(Cl)cc(Br)cc2n1.Nc1nc2cc(Br)cc(Cl)c2c(=O)[nH]1.[H]N=C(N)N.
What is the InChIKey of 3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?
The InChIKey is PXLFHLSDBYDZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O.C14H15ClN6O.C11H12BrClN4O.C9H15BN2O2.C8H5BrClFO2.C8H5BrClN3O.C3H9NO.CH5N3.ClH/c18-17-22-14-9-10(12-2-5-20-24-12)8-11(13-3-6-21-25-13)15(14)16(23-17)19-4-1-7-26;15-9-6-8(10-2-4-18-21-10)7-11-12(9)13(17-3-1-5-22)20-14(16)19-11;12-6-4-7(13)9-8(5-6)16-11(14)17-10(9)15-2-1-3-18;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-13-8(12)7-5(10)2-4(9)3-6(7)11;9-3-1-4(10)6-5(2-3)12-8(11)13-7(6)14;4-2-1-3-5;2-1(3)4;/h2-3,5-6,8-9,26H,1,4,7H2,(H,20,24)(H,21,25)(H3,18,19,22,23);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);5-6H,1-4H3,(H,11,12);2-3H,1H3;1-2H,(H3,11,12,13,14);5H,1-4H2;(H5,2,3,4);1H.
What are the key properties of 3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?
3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride has a molecular weight of 1907.43 g/mol, XLogP of 10.50, 19 rotatable bonds, 20 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride is sourced from PubChem (CID 165037397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).