2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate

C31H31N9O4S — CID 138666877

IUPAC2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
SMILESCC1=N/C(=C/c2cc3ccc(N(C)CCOC(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc3s2)C(=O)N1C
InChIInChI=1S/C31H31N9O4S/c1-18-36-24(29(41)40(18)3)14-23-12-21-8-9-22(13-25(21)45-23)39(2)10-11-43-31(42)33-15-19-4-6-20(7-5-19)16-44-28-26-27(35-17-34-26)37-30(32)38-28/h4-9,12-14,17H,10-11,15-16H2,1-3H3,(H,33,42)(H3,32,34,35,37,38)/b24-14+
InChIKeyQTALWOGSJSUMDU-ZVHZXABRSA-N
MW625.72 g/mol
LogP4.32
Rot. Bonds10

About 2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate

2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate (PubChem CID 138666877) has the molecular formula C31H31N9O4S and a molecular weight of 625.72 g/mol. Its IUPAC name is 2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
PubChem CID138666877
Molecular FormulaC31H31N9O4S
Molecular Weight625.72 g/mol
Exact Mass625.22
IUPAC Name2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
SMILESCC1=N/C(=C/c2cc3ccc(N(C)CCOC(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc3s2)C(=O)N1C
InChIInChI=1S/C31H31N9O4S/c1-18-36-24(29(41)40(18)3)14-23-12-21-8-9-22(13-25(21)45-23)39(2)10-11-43-31(42)33-15-19-4-6-20(7-5-19)16-44-28-26-27(35-17-34-26)37-30(32)38-28/h4-9,12-14,17H,10-11,15-16H2,1-3H3,(H,33,42)(H3,32,34,35,37,38)/b24-14+
InChIKeyQTALWOGSJSUMDU-ZVHZXABRSA-N
XLogP4.32
TPSA163.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

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
2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
CID 138667108
2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
CID 162492518
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
6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate
CID 161498212
tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate
CID 138667207
2-[[10-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
CID 138667133
2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[5-[5-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]furan-2-yl]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate
CID 163489422
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide
CID 91133793
4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate
CID 158468830
N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide
CID 144895016
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide
CID 142608815

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?
The IUPAC name of 2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate (CID 138666877) is 2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate.
What is the SMILES notation for 2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?
The canonical SMILES for 2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate is CC1=N/C(=C/c2cc3ccc(N(C)CCOC(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc3s2)C(=O)N1C.
What is the InChIKey of 2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?
The InChIKey is QTALWOGSJSUMDU-ZVHZXABRSA-N. The full InChI is InChI=1S/C31H31N9O4S/c1-18-36-24(29(41)40(18)3)14-23-12-21-8-9-22(13-25(21)45-23)39(2)10-11-43-31(42)33-15-19-4-6-20(7-5-19)16-44-28-26-27(35-17-34-26)37-30(32)38-28/h4-9,12-14,17H,10-11,15-16H2,1-3H3,(H,33,42)(H3,32,34,35,37,38)/b24-14+.
What are the key properties of 2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?
2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate has a molecular weight of 625.72 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138666877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).