6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide

C119H119N31O11S4 — CID 159856876

IUPAC6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Cc4nc5c(s4)CCCC5)cc3)c3c(N)ncnc32)c1.CNc1cccc(-n2c(=O)n(-c3ccc(C(=O)Cc4nc(C)c(C)s4)cc3)c3c(N)ncnc32)c1.Cc1csc(CC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)n1.Cc1nc(CC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)sc1C
InChIInChI=1S/C33H34N8O3S.C31H32N8O3S.C30H30N8O3S.C25H23N7O2S/c1-38(2)17-7-12-29(43)39(3)23-8-6-9-24(18-23)41-32-30(31(34)35-20-36-32)40(33(41)44)22-15-13-21(14-16-22)26(42)19-28-37-25-10-4-5-11-27(25)45-28;1-19-20(2)43-26(35-19)17-25(40)21-11-13-22(14-12-21)38-28-29(32)33-18-34-30(28)39(31(38)42)24-9-6-8-23(16-24)37(5)27(41)10-7-15-36(3)4;1-19-17-42-25(34-19)16-24(39)20-10-12-21(13-11-20)37-27-28(31)32-18-33-29(27)38(30(37)41)23-8-5-7-22(15-23)36(4)26(40)9-6-14-35(2)3;1-14-15(2)35-21(30-14)12-20(33)16-7-9-18(10-8-16)31-22-23(26)28-13-29-24(22)32(25(31)34)19-6-4-5-17(11-19)27-3/h6-9,12-16,18,20H,4-5,10-11,17,19H2,1-3H3,(H2,34,35,36);6-14,16,18H,15,17H2,1-5H3,(H2,32,33,34);5-13,15,17-18H,14,16H2,1-4H3,(H2,31,32,33);4-11,13,27H,12H2,1-3H3,(H2,26,28,29)/b12-7+;10-7+;9-6+;
InChIKeyNQQGVRXBKPPKBV-JRXVUSDRSA-N
MW2287.73 g/mol
LogP14.85
Rot. Bonds33

About 6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide

6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 159856876) has the molecular formula C119H119N31O11S4 and a molecular weight of 2287.73 g/mol. Its IUPAC name is 6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound Name6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID159856876
Molecular FormulaC119H119N31O11S4
Molecular Weight2287.73 g/mol
Exact Mass2285.86
IUPAC Name6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Cc4nc5c(s4)CCCC5)cc3)c3c(N)ncnc32)c1.CNc1cccc(-n2c(=O)n(-c3ccc(C(=O)Cc4nc(C)c(C)s4)cc3)c3c(N)ncnc32)c1.Cc1csc(CC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)n1.Cc1nc(CC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)sc1C
InChIInChI=1S/C33H34N8O3S.C31H32N8O3S.C30H30N8O3S.C25H23N7O2S/c1-38(2)17-7-12-29(43)39(3)23-8-6-9-24(18-23)41-32-30(31(34)35-20-36-32)40(33(41)44)22-15-13-21(14-16-22)26(42)19-28-37-25-10-4-5-11-27(25)45-28;1-19-20(2)43-26(35-19)17-25(40)21-11-13-22(14-12-21)38-28-29(32)33-18-34-30(28)39(31(38)42)24-9-6-8-23(16-24)37(5)27(41)10-7-15-36(3)4;1-19-17-42-25(34-19)16-24(39)20-10-12-21(13-11-20)37-27-28(31)32-18-33-29(27)38(30(37)41)23-8-5-7-22(15-23)36(4)26(40)9-6-14-35(2)3;1-14-15(2)35-21(30-14)12-20(33)16-7-9-18(10-8-16)31-22-23(26)28-13-29-24(22)32(25(31)34)19-6-4-5-17(11-19)27-3/h6-9,12-16,18,20H,4-5,10-11,17,19H2,1-3H3,(H2,34,35,36);6-14,16,18H,15,17H2,1-5H3,(H2,32,33,34);5-13,15,17-18H,14,16H2,1-4H3,(H2,31,32,33);4-11,13,27H,12H2,1-3H3,(H2,26,28,29)/b12-7+;10-7+;9-6+;
InChIKeyNQQGVRXBKPPKBV-JRXVUSDRSA-N
XLogP14.85
TPSA517.44 Ų
H-Bond Donors5
H-Bond Acceptors43
Rotatable Bonds33
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002287.73
LogP ≤ 514.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze 6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of 6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 159856876) is 6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for 6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for 6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide is CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Cc4nc5c(s4)CCCC5)cc3)c3c(N)ncnc32)c1.CNc1cccc(-n2c(=O)n(-c3ccc(C(=O)Cc4nc(C)c(C)s4)cc3)c3c(N)ncnc32)c1.Cc1csc(CC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)n1.Cc1nc(CC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)sc1C.
What is the InChIKey of 6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is NQQGVRXBKPPKBV-JRXVUSDRSA-N. The full InChI is InChI=1S/C33H34N8O3S.C31H32N8O3S.C30H30N8O3S.C25H23N7O2S/c1-38(2)17-7-12-29(43)39(3)23-8-6-9-24(18-23)41-32-30(31(34)35-20-36-32)40(33(41)44)22-15-13-21(14-16-22)26(42)19-28-37-25-10-4-5-11-27(25)45-28;1-19-20(2)43-26(35-19)17-25(40)21-11-13-22(14-12-21)38-28-29(32)33-18-34-30(28)39(31(38)42)24-9-6-8-23(16-24)37(5)27(41)10-7-15-36(3)4;1-19-17-42-25(34-19)16-24(39)20-10-12-21(13-11-20)37-27-28(31)32-18-33-29(27)38(30(37)41)23-8-5-7-22(15-23)36(4)26(40)9-6-14-35(2)3;1-14-15(2)35-21(30-14)12-20(33)16-7-9-18(10-8-16)31-22-23(26)28-13-29-24(22)32(25(31)34)19-6-4-5-17(11-19)27-3/h6-9,12-16,18,20H,4-5,10-11,17,19H2,1-3H3,(H2,34,35,36);6-14,16,18H,15,17H2,1-5H3,(H2,32,33,34);5-13,15,17-18H,14,16H2,1-4H3,(H2,31,32,33);4-11,13,27H,12H2,1-3H3,(H2,26,28,29)/b12-7+;10-7+;9-6+;.
What are the key properties of 6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 2287.73 g/mol, XLogP of 14.85, 33 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 159856876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).