6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C84H85N17O11S5 — CID 163885020

IUPAC6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(CCO)c1ccc2c(c1)C(C)(C)c1cc(/C=C3\SC(=O)NC3=O)sc1-2.CN(CCO)c1ccc2c(c1)C(C)(C)c1cc(C=O)sc1-2.CN(CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1ccc2c(c1)C(C)(C)c1cc(/C=C3\SC(=O)NC3=O)sc1-2.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C34H32N8O5S2.C20H20N2O3S2.C17H19NO2S.C13H14N6O/c1-34(2)23-12-20(8-9-22(23)27-24(34)13-21(48-27)14-25-29(43)40-33(45)49-25)42(3)10-11-46-32(44)36-15-18-4-6-19(7-5-18)16-47-30-26-28(38-17-37-26)39-31(35)41-30;1-20(2)14-8-11(22(3)6-7-23)4-5-13(14)17-15(20)9-12(26-17)10-16-18(24)21-19(25)27-16;1-17(2)14-8-11(18(3)6-7-19)4-5-13(14)16-15(17)9-12(10-20)21-16;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12/h4-9,12-14,17H,10-11,15-16H2,1-3H3,(H,36,44)(H,40,43,45)(H3,35,37,38,39,41);4-5,8-10,23H,6-7H2,1-3H3,(H,21,24,25);4-5,8-10,19H,6-7H2,1-3H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19)/b25-14-;16-10-;;
InChIKeyPWPCVRYWJGYOPM-NQUXJQATSA-N
MW1669.05 g/mol
LogP13.64
Rot. Bonds22

About 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 163885020) has the molecular formula C84H85N17O11S5 and a molecular weight of 1669.05 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID163885020
Molecular FormulaC84H85N17O11S5
Molecular Weight1669.05 g/mol
Exact Mass1667.52
IUPAC Name6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(CCO)c1ccc2c(c1)C(C)(C)c1cc(/C=C3\SC(=O)NC3=O)sc1-2.CN(CCO)c1ccc2c(c1)C(C)(C)c1cc(C=O)sc1-2.CN(CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1ccc2c(c1)C(C)(C)c1cc(/C=C3\SC(=O)NC3=O)sc1-2.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C34H32N8O5S2.C20H20N2O3S2.C17H19NO2S.C13H14N6O/c1-34(2)23-12-20(8-9-22(23)27-24(34)13-21(48-27)14-25-29(43)40-33(45)49-25)42(3)10-11-46-32(44)36-15-18-4-6-19(7-5-18)16-47-30-26-28(38-17-37-26)39-31(35)41-30;1-20(2)14-8-11(22(3)6-7-23)4-5-13(14)17-15(20)9-12(26-17)10-16-18(24)21-19(25)27-16;1-17(2)14-8-11(18(3)6-7-19)4-5-13(14)16-15(17)9-12(10-20)21-16;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12/h4-9,12-14,17H,10-11,15-16H2,1-3H3,(H,36,44)(H,40,43,45)(H3,35,37,38,39,41);4-5,8-10,23H,6-7H2,1-3H3,(H,21,24,25);4-5,8-10,19H,6-7H2,1-3H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19)/b25-14-;16-10-;;
InChIKeyPWPCVRYWJGYOPM-NQUXJQATSA-N
XLogP13.64
TPSA403.36 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001669.05
LogP ≤ 513.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 163885020) is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(CCO)c1ccc2c(c1)C(C)(C)c1cc(/C=C3\SC(=O)NC3=O)sc1-2.CN(CCO)c1ccc2c(c1)C(C)(C)c1cc(C=O)sc1-2.CN(CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1ccc2c(c1)C(C)(C)c1cc(/C=C3\SC(=O)NC3=O)sc1-2.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.
What is the InChIKey of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PWPCVRYWJGYOPM-NQUXJQATSA-N. The full InChI is InChI=1S/C34H32N8O5S2.C20H20N2O3S2.C17H19NO2S.C13H14N6O/c1-34(2)23-12-20(8-9-22(23)27-24(34)13-21(48-27)14-25-29(43)40-33(45)49-25)42(3)10-11-46-32(44)36-15-18-4-6-19(7-5-18)16-47-30-26-28(38-17-37-26)39-31(35)41-30;1-20(2)14-8-11(22(3)6-7-23)4-5-13(14)17-15(20)9-12(26-17)10-16-18(24)21-19(25)27-16;1-17(2)14-8-11(18(3)6-7-19)4-5-13(14)16-15(17)9-12(10-20)21-16;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12/h4-9,12-14,17H,10-11,15-16H2,1-3H3,(H,36,44)(H,40,43,45)(H3,35,37,38,39,41);4-5,8-10,23H,6-7H2,1-3H3,(H,21,24,25);4-5,8-10,19H,6-7H2,1-3H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19)/b25-14-;16-10-;;.
What are the key properties of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 1669.05 g/mol, XLogP of 13.64, 22 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophene-2-carbaldehyde;(5Z)-5-[[6-[2-hydroxyethyl(methyl)amino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 163885020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).