6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde

C97H100BCl5F3N25O13 — CID 158871414

IUPAC6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CN(C(=O)OC(C)(C)C)c1ccc(N2C(=O)Cc3c(N)ncnc32)cc1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CNc1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.O=CC(F)(F)F.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN7O2.C23H23ClN6O3.C18H15ClN6O.C18H21N5O3.C6H6BClO2.C6H10ClNO.C2HF3O/c1-29(2)14-4-5-20(33)30(3)17-10-12-19(13-11-17)32-23-21(22(26)27-15-28-23)31(24(32)34)18-8-6-16(25)7-9-18;1-23(2,3)33-22(32)28(4)15-9-11-17(12-10-15)30-20-18(19(25)26-13-27-20)29(21(30)31)16-7-5-14(24)6-8-16;1-21-12-4-8-14(9-5-12)25-17-15(16(20)22-10-23-17)24(18(25)26)13-6-2-11(19)3-7-13;1-18(2,3)26-17(25)22(4)11-5-7-12(8-6-11)23-14(24)9-13-15(19)20-10-21-16(13)23;8-6-3-1-5(2-4-6)7(9)10;1-8(2)5-3-4-6(7)9;3-2(4,5)1-6/h4-13,15H,14H2,1-3H3,(H2,26,27,28);5-13H,1-4H3,(H2,25,26,27);2-10,21H,1H3,(H2,20,22,23);5-8,10H,9H2,1-4H3,(H2,19,20,21);1-4,9-10H;3-4H,5H2,1-2H3;1H/b5-4+;;;;;4-3+;
InChIKeyJBWVMAJPOHYAQF-YFKSUVJYSA-N
MW2069.10 g/mol
LogP14.20
Rot. Bonds18

About 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde

6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde (PubChem CID 158871414) has the molecular formula C97H100BCl5F3N25O13 and a molecular weight of 2069.10 g/mol. Its IUPAC name is 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde
PubChem CID158871414
Molecular FormulaC97H100BCl5F3N25O13
Molecular Weight2069.10 g/mol
Exact Mass2065.64
IUPAC Name6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CN(C(=O)OC(C)(C)C)c1ccc(N2C(=O)Cc3c(N)ncnc32)cc1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CNc1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.O=CC(F)(F)F.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN7O2.C23H23ClN6O3.C18H15ClN6O.C18H21N5O3.C6H6BClO2.C6H10ClNO.C2HF3O/c1-29(2)14-4-5-20(33)30(3)17-10-12-19(13-11-17)32-23-21(22(26)27-15-28-23)31(24(32)34)18-8-6-16(25)7-9-18;1-23(2,3)33-22(32)28(4)15-9-11-17(12-10-15)30-20-18(19(25)26-13-27-20)29(21(30)31)16-7-5-14(24)6-8-16;1-21-12-4-8-14(9-5-12)25-17-15(16(20)22-10-23-17)24(18(25)26)13-6-2-11(19)3-7-13;1-18(2,3)26-17(25)22(4)11-5-7-12(8-6-11)23-14(24)9-13-15(19)20-10-21-16(13)23;8-6-3-1-5(2-4-6)7(9)10;1-8(2)5-3-4-6(7)9;3-2(4,5)1-6/h4-13,15H,14H2,1-3H3,(H2,26,27,28);5-13H,1-4H3,(H2,25,26,27);2-10,21H,1H3,(H2,20,22,23);5-8,10H,9H2,1-4H3,(H2,19,20,21);1-4,9-10H;3-4H,5H2,1-2H3;1H/b5-4+;;;;;4-3+;
InChIKeyJBWVMAJPOHYAQF-YFKSUVJYSA-N
XLogP14.20
TPSA480.80 Ų
H-Bond Donors7
H-Bond Acceptors34
Rotatable Bonds18
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002069.10
LogP ≤ 514.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde 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

6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride
CID 157078383
6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride
CID 158198316
6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid
CID 159175975
6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(E)-4-(dimethylamino)but-2-enoic acid;methane;(4-methylphenyl)boronic acid
CID 160166335
CID 160803698
CID 160803698
CID 161274220
CID 161274220

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde (CID 158871414) is 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde is CN(C(=O)OC(C)(C)C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CN(C(=O)OC(C)(C)C)c1ccc(N2C(=O)Cc3c(N)ncnc32)cc1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CNc1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.O=CC(F)(F)F.OB(O)c1ccc(Cl)cc1.
What is the InChIKey of 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde?
The InChIKey is JBWVMAJPOHYAQF-YFKSUVJYSA-N. The full InChI is InChI=1S/C24H24ClN7O2.C23H23ClN6O3.C18H15ClN6O.C18H21N5O3.C6H6BClO2.C6H10ClNO.C2HF3O/c1-29(2)14-4-5-20(33)30(3)17-10-12-19(13-11-17)32-23-21(22(26)27-15-28-23)31(24(32)34)18-8-6-16(25)7-9-18;1-23(2,3)33-22(32)28(4)15-9-11-17(12-10-15)30-20-18(19(25)26-13-27-20)29(21(30)31)16-7-5-14(24)6-8-16;1-21-12-4-8-14(9-5-12)25-17-15(16(20)22-10-23-17)24(18(25)26)13-6-2-11(19)3-7-13;1-18(2,3)26-17(25)22(4)11-5-7-12(8-6-11)23-14(24)9-13-15(19)20-10-21-16(13)23;8-6-3-1-5(2-4-6)7(9)10;1-8(2)5-3-4-6(7)9;3-2(4,5)1-6/h4-13,15H,14H2,1-3H3,(H2,26,27,28);5-13H,1-4H3,(H2,25,26,27);2-10,21H,1H3,(H2,20,22,23);5-8,10H,9H2,1-4H3,(H2,19,20,21);1-4,9-10H;3-4H,5H2,1-2H3;1H/b5-4+;;;;;4-3+;.
What are the key properties of 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde?
6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde has a molecular weight of 2069.10 g/mol, XLogP of 14.20, 18 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158871414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).