6-amino-7-(3-methoxy-4-methylphenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-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;(E)-4-(dimethylamino)but-2-enoyl chloride;(3-methoxy-4-methylphenyl)boronic acid

C103H119BClN25O16 — CID 159669011

IUPAC6-amino-7-(3-methoxy-4-methylphenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-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;(E)-4-(dimethylamino)but-2-enoyl chloride;(3-methoxy-4-methylphenyl)boronic acid
SMILESCN(C(=O)OC(C)(C)C)c1ccc(N2C(=O)Cc3c(N)ncnc32)cc1.CN(C)C/C=C/C(=O)Cl.CNc1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)cc1.COc1cc(-n2c(=O)n(-c3ccc(N(C)C(=O)/C=C/CN(C)C)cc3)c3ncnc(N)c32)ccc1C.COc1cc(-n2c(=O)n(-c3ccc(N(C)C(=O)OC(C)(C)C)cc3)c3ncnc(N)c32)ccc1C.COc1cc(B(O)O)ccc1C
InChIInChI=1S/C26H29N7O3.C25H28N6O4.C20H20N6O2.C18H21N5O3.C8H11BO3.C6H10ClNO/c1-17-8-9-20(15-21(17)36-5)32-23-24(27)28-16-29-25(23)33(26(32)35)19-12-10-18(11-13-19)31(4)22(34)7-6-14-30(2)3;1-15-7-8-18(13-19(15)34-6)30-20-21(26)27-14-28-22(20)31(23(30)32)17-11-9-16(10-12-17)29(5)24(33)35-25(2,3)4;1-12-4-7-15(10-16(12)28-3)25-17-18(21)23-11-24-19(17)26(20(25)27)14-8-5-13(22-2)6-9-14;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;1-6-3-4-7(9(10)11)5-8(6)12-2;1-8(2)5-3-4-6(7)9/h6-13,15-16H,14H2,1-5H3,(H2,27,28,29);7-14H,1-6H3,(H2,26,27,28);4-11,22H,1-3H3,(H2,21,23,24);5-8,10H,9H2,1-4H3,(H2,19,20,21);3-5,10-11H,1-2H3;3-4H,5H2,1-2H3/b7-6+;;;;;4-3+
InChIKeyMTTUGBDRUMIHEB-TZMHSVMTSA-N
MW2009.51 g/mol
LogP12.11
Rot. Bonds22

About 6-amino-7-(3-methoxy-4-methylphenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-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;(E)-4-(dimethylamino)but-2-enoyl chloride;(3-methoxy-4-methylphenyl)boronic acid

6-amino-7-(3-methoxy-4-methylphenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-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;(E)-4-(dimethylamino)but-2-enoyl chloride;(3-methoxy-4-methylphenyl)boronic acid (PubChem CID 159669011) has the molecular formula C103H119BClN25O16 and a molecular weight of 2009.51 g/mol. Its IUPAC name is 6-amino-7-(3-methoxy-4-methylphenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-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;(E)-4-(dimethylamino)but-2-enoyl chloride;(3-methoxy-4-methylphenyl)boronic acid.

Molecular Properties

Compound Name6-amino-7-(3-methoxy-4-methylphenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-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;(E)-4-(dimethylamino)but-2-enoyl chloride;(3-methoxy-4-methylphenyl)boronic acid
PubChem CID159669011
Molecular FormulaC103H119BClN25O16
Molecular Weight2009.51 g/mol
Exact Mass2007.90
IUPAC Name6-amino-7-(3-methoxy-4-methylphenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-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;(E)-4-(dimethylamino)but-2-enoyl chloride;(3-methoxy-4-methylphenyl)boronic acid
SMILESCN(C(=O)OC(C)(C)C)c1ccc(N2C(=O)Cc3c(N)ncnc32)cc1.CN(C)C/C=C/C(=O)Cl.CNc1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)cc1.COc1cc(-n2c(=O)n(-c3ccc(N(C)C(=O)/C=C/CN(C)C)cc3)c3ncnc(N)c32)ccc1C.COc1cc(-n2c(=O)n(-c3ccc(N(C)C(=O)OC(C)(C)C)cc3)c3ncnc(N)c32)ccc1C.COc1cc(B(O)O)ccc1C
InChIInChI=1S/C26H29N7O3.C25H28N6O4.C20H20N6O2.C18H21N5O3.C8H11BO3.C6H10ClNO/c1-17-8-9-20(15-21(17)36-5)32-23-24(27)28-16-29-25(23)33(26(32)35)19-12-10-18(11-13-19)31(4)22(34)7-6-14-30(2)3;1-15-7-8-18(13-19(15)34-6)30-20-21(26)27-14-28-22(20)31(23(30)32)17-11-9-16(10-12-17)29(5)24(33)35-25(2,3)4;1-12-4-7-15(10-16(12)28-3)25-17-18(21)23-11-24-19(17)26(20(25)27)14-8-5-13(22-2)6-9-14;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;1-6-3-4-7(9(10)11)5-8(6)12-2;1-8(2)5-3-4-6(7)9/h6-13,15-16H,14H2,1-5H3,(H2,27,28,29);7-14H,1-6H3,(H2,26,27,28);4-11,22H,1-3H3,(H2,21,23,24);5-8,10H,9H2,1-4H3,(H2,19,20,21);3-5,10-11H,1-2H3;3-4H,5H2,1-2H3/b7-6+;;;;;4-3+
InChIKeyMTTUGBDRUMIHEB-TZMHSVMTSA-N
XLogP12.11
TPSA500.65 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds22
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002009.51
LogP ≤ 512.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze 6-amino-7-(3-methoxy-4-methylphenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-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;(E)-4-(dimethylamino)but-2-enoyl chloride;(3-methoxy-4-methylphenyl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(3-methoxy-4-methylphenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-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;(E)-4-(dimethylamino)but-2-enoyl chloride;(3-methoxy-4-methylphenyl)boronic acid?
The IUPAC name of 6-amino-7-(3-methoxy-4-methylphenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-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;(E)-4-(dimethylamino)but-2-enoyl chloride;(3-methoxy-4-methylphenyl)boronic acid (CID 159669011) is 6-amino-7-(3-methoxy-4-methylphenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-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;(E)-4-(dimethylamino)but-2-enoyl chloride;(3-methoxy-4-methylphenyl)boronic acid.
What is the SMILES notation for 6-amino-7-(3-methoxy-4-methylphenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-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;(E)-4-(dimethylamino)but-2-enoyl chloride;(3-methoxy-4-methylphenyl)boronic acid?
The canonical SMILES for 6-amino-7-(3-methoxy-4-methylphenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-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;(E)-4-(dimethylamino)but-2-enoyl chloride;(3-methoxy-4-methylphenyl)boronic acid is CN(C(=O)OC(C)(C)C)c1ccc(N2C(=O)Cc3c(N)ncnc32)cc1.CN(C)C/C=C/C(=O)Cl.CNc1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)cc1.COc1cc(-n2c(=O)n(-c3ccc(N(C)C(=O)/C=C/CN(C)C)cc3)c3ncnc(N)c32)ccc1C.COc1cc(-n2c(=O)n(-c3ccc(N(C)C(=O)OC(C)(C)C)cc3)c3ncnc(N)c32)ccc1C.COc1cc(B(O)O)ccc1C.
What is the InChIKey of 6-amino-7-(3-methoxy-4-methylphenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-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;(E)-4-(dimethylamino)but-2-enoyl chloride;(3-methoxy-4-methylphenyl)boronic acid?
The InChIKey is MTTUGBDRUMIHEB-TZMHSVMTSA-N. The full InChI is InChI=1S/C26H29N7O3.C25H28N6O4.C20H20N6O2.C18H21N5O3.C8H11BO3.C6H10ClNO/c1-17-8-9-20(15-21(17)36-5)32-23-24(27)28-16-29-25(23)33(26(32)35)19-12-10-18(11-13-19)31(4)22(34)7-6-14-30(2)3;1-15-7-8-18(13-19(15)34-6)30-20-21(26)27-14-28-22(20)31(23(30)32)17-11-9-16(10-12-17)29(5)24(33)35-25(2,3)4;1-12-4-7-15(10-16(12)28-3)25-17-18(21)23-11-24-19(17)26(20(25)27)14-8-5-13(22-2)6-9-14;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;1-6-3-4-7(9(10)11)5-8(6)12-2;1-8(2)5-3-4-6(7)9/h6-13,15-16H,14H2,1-5H3,(H2,27,28,29);7-14H,1-6H3,(H2,26,27,28);4-11,22H,1-3H3,(H2,21,23,24);5-8,10H,9H2,1-4H3,(H2,19,20,21);3-5,10-11H,1-2H3;3-4H,5H2,1-2H3/b7-6+;;;;;4-3+.
What are the key properties of 6-amino-7-(3-methoxy-4-methylphenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-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;(E)-4-(dimethylamino)but-2-enoyl chloride;(3-methoxy-4-methylphenyl)boronic acid?
6-amino-7-(3-methoxy-4-methylphenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-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;(E)-4-(dimethylamino)but-2-enoyl chloride;(3-methoxy-4-methylphenyl)boronic acid has a molecular weight of 2009.51 g/mol, XLogP of 12.11, 22 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(3-methoxy-4-methylphenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-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;(E)-4-(dimethylamino)but-2-enoyl chloride;(3-methoxy-4-methylphenyl)boronic acid is sourced from PubChem (CID 159669011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).