tert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate

C37H39ClN6O5S — CID 166881623

IUPACtert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate
SMILESCN(CCOC(=O)NCc1ccc(COc2cc(Cl)nc(N)n2)cc1)c1ccc2c(c1)C(C)(C)c1cc(/C=C(\C#N)C(=O)OC(C)(C)C)sc1-2
InChIInChI=1S/C37H39ClN6O5S/c1-36(2,3)49-33(45)24(19-39)15-26-17-29-32(50-26)27-12-11-25(16-28(27)37(29,4)5)44(6)13-14-47-35(46)41-20-22-7-9-23(10-8-22)21-48-31-18-30(38)42-34(40)43-31/h7-12,15-18H,13-14,20-21H2,1-6H3,(H,41,46)(H2,40,42,43)/b24-15+
InChIKeyZRISUYUNPQUWKA-BUVRLJJBSA-N
MW715.28 g/mol
LogP7.27
Rot. Bonds11

About tert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate

tert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate (PubChem CID 166881623) has the molecular formula C37H39ClN6O5S and a molecular weight of 715.28 g/mol. Its IUPAC name is tert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate
PubChem CID166881623
Molecular FormulaC37H39ClN6O5S
Molecular Weight715.28 g/mol
Exact Mass714.24
IUPAC Nametert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate
SMILESCN(CCOC(=O)NCc1ccc(COc2cc(Cl)nc(N)n2)cc1)c1ccc2c(c1)C(C)(C)c1cc(/C=C(\C#N)C(=O)OC(C)(C)C)sc1-2
InChIInChI=1S/C37H39ClN6O5S/c1-36(2,3)49-33(45)24(19-39)15-26-17-29-32(50-26)27-12-11-25(16-28(27)37(29,4)5)44(6)13-14-47-35(46)41-20-22-7-9-23(10-8-22)21-48-31-18-30(38)42-34(40)43-31/h7-12,15-18H,13-14,20-21H2,1-6H3,(H,41,46)(H2,40,42,43)/b24-15+
InChIKeyZRISUYUNPQUWKA-BUVRLJJBSA-N
XLogP7.27
TPSA152.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.28
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate with MolForge

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Related Compounds

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
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
2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-4,4-dimethylindeno[1,2-b]thiophen-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]furan-2-yl]-2-isocyanoprop-2-enoate
CID 163602864
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
2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzofuran-2-yl]prop-2-enoate
CID 163454299
tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate
CID 154614997
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
tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate
CID 154614916
tert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate
CID 166881622
N-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 86632760
2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;tert-butyl (Z)-3-[6-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]quinolin-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]quinolin-2-yl]-2-isocyanoprop-2-enoate
CID 163624085
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate (CID 166881623) is tert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate is CN(CCOC(=O)NCc1ccc(COc2cc(Cl)nc(N)n2)cc1)c1ccc2c(c1)C(C)(C)c1cc(/C=C(\C#N)C(=O)OC(C)(C)C)sc1-2.
What is the InChIKey of tert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate?
The InChIKey is ZRISUYUNPQUWKA-BUVRLJJBSA-N. The full InChI is InChI=1S/C37H39ClN6O5S/c1-36(2,3)49-33(45)24(19-39)15-26-17-29-32(50-26)27-12-11-25(16-28(27)37(29,4)5)44(6)13-14-47-35(46)41-20-22-7-9-23(10-8-22)21-48-31-18-30(38)42-34(40)43-31/h7-12,15-18H,13-14,20-21H2,1-6H3,(H,41,46)(H2,40,42,43)/b24-15+.
What are the key properties of tert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate?
tert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate has a molecular weight of 715.28 g/mol, XLogP of 7.27, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 166881623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).