6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one

C79H86N20O10S3 — CID 159460520

IUPAC6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one
SMILESCC1=N/C(=C/c2cc3ccc(N(C)CCO)cc3s2)C(=O)N1C.CC1=N/C(=C/c2cc3ccc(N(C)CCOC(=O)NCc4ccc(COc5nc(N)nc6c5N=CC6)cc4)cc3s2)C(=O)N1C.CC1=NCC(=O)N1C.CN(CCO)c1ccc2cc(C=O)sc2c1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C32H32N8O4S.C17H19N3O2S.C13H14N6O.C12H13NO2S.C5H8N2O/c1-19-36-26(30(41)40(19)3)16-24-14-22-8-9-23(15-27(22)45-24)39(2)12-13-43-32(42)35-17-20-4-6-21(7-5-20)18-44-29-28-25(10-11-34-28)37-31(33)38-29;1-11-18-15(17(22)20(11)3)10-14-8-12-4-5-13(9-16(12)23-14)19(2)6-7-21;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-13(4-5-14)10-3-2-9-6-11(8-15)16-12(9)7-10;1-4-6-3-5(8)7(4)2/h4-9,11,14-16H,10,12-13,17-18H2,1-3H3,(H,35,42)(H2,33,37,38);4-5,8-10,21H,6-7H2,1-3H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2-3,6-8,14H,4-5H2,1H3;3H2,1-2H3/b26-16+;15-10+;;;
InChIKeyLUNOLBVMHJHKOA-WEDRAACBSA-N
MW1571.89 g/mol
LogP10.26
Rot. Bonds22

About 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one

6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one (PubChem CID 159460520) has the molecular formula C79H86N20O10S3 and a molecular weight of 1571.89 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one.

Molecular Properties

Compound Name6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one
PubChem CID159460520
Molecular FormulaC79H86N20O10S3
Molecular Weight1571.89 g/mol
Exact Mass1570.60
IUPAC Name6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one
SMILESCC1=N/C(=C/c2cc3ccc(N(C)CCO)cc3s2)C(=O)N1C.CC1=N/C(=C/c2cc3ccc(N(C)CCOC(=O)NCc4ccc(COc5nc(N)nc6c5N=CC6)cc4)cc3s2)C(=O)N1C.CC1=NCC(=O)N1C.CN(CCO)c1ccc2cc(C=O)sc2c1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C32H32N8O4S.C17H19N3O2S.C13H14N6O.C12H13NO2S.C5H8N2O/c1-19-36-26(30(41)40(19)3)16-24-14-22-8-9-23(15-27(22)45-24)39(2)12-13-43-32(42)35-17-20-4-6-21(7-5-20)18-44-29-28-25(10-11-34-28)37-31(33)38-29;1-11-18-15(17(22)20(11)3)10-14-8-12-4-5-13(9-16(12)23-14)19(2)6-7-21;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-13(4-5-14)10-3-2-9-6-11(8-15)16-12(9)7-10;1-4-6-3-5(8)7(4)2/h4-9,11,14-16H,10,12-13,17-18H2,1-3H3,(H,35,42)(H2,33,37,38);4-5,8-10,21H,6-7H2,1-3H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2-3,6-8,14H,4-5H2,1H3;3H2,1-2H3/b26-16+;15-10+;;;
InChIKeyLUNOLBVMHJHKOA-WEDRAACBSA-N
XLogP10.26
TPSA392.71 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001571.89
LogP ≤ 510.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one?
The IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one (CID 159460520) is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one.
What is the SMILES notation for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one?
The canonical SMILES for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one is CC1=N/C(=C/c2cc3ccc(N(C)CCO)cc3s2)C(=O)N1C.CC1=N/C(=C/c2cc3ccc(N(C)CCOC(=O)NCc4ccc(COc5nc(N)nc6c5N=CC6)cc4)cc3s2)C(=O)N1C.CC1=NCC(=O)N1C.CN(CCO)c1ccc2cc(C=O)sc2c1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.
What is the InChIKey of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one?
The InChIKey is LUNOLBVMHJHKOA-WEDRAACBSA-N. The full InChI is InChI=1S/C32H32N8O4S.C17H19N3O2S.C13H14N6O.C12H13NO2S.C5H8N2O/c1-19-36-26(30(41)40(19)3)16-24-14-22-8-9-23(15-27(22)45-24)39(2)12-13-43-32(42)35-17-20-4-6-21(7-5-20)18-44-29-28-25(10-11-34-28)37-31(33)38-29;1-11-18-15(17(22)20(11)3)10-14-8-12-4-5-13(9-16(12)23-14)19(2)6-7-21;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-13(4-5-14)10-3-2-9-6-11(8-15)16-12(9)7-10;1-4-6-3-5(8)7(4)2/h4-9,11,14-16H,10,12-13,17-18H2,1-3H3,(H,35,42)(H2,33,37,38);4-5,8-10,21H,6-7H2,1-3H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2-3,6-8,14H,4-5H2,1H3;3H2,1-2H3/b26-16+;15-10+;;;.
What are the key properties of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one?
6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one has a molecular weight of 1571.89 g/mol, XLogP of 10.26, 22 rotatable bonds, 7 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;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one is sourced from PubChem (CID 159460520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).