6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tert-butyl (E)-3-[5-[4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]prop-2-enoate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-(4-iodo-N-methylanilino)ethanol

C92H101IN18O12S3 — CID 157092240

IUPAC6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tert-butyl (E)-3-[5-[4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]prop-2-enoate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-(4-iodo-N-methylanilino)ethanol
SMILESCN(CCO)c1ccc(-c2ccc(/C=C(\C#N)C(=O)OC(C)(C)C)s2)cc1.CN(CCO)c1ccc(-c2ccc(C=O)s2)cc1.CN(CCO)c1ccc(I)cc1.CN(CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1ccc(-c2ccc(/C=C(\C#N)C(=O)OC(C)(C)C)s2)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C35H36N8O5S.C21H24N2O3S.C14H15NO2S.C13H14N6O.C9H12INO/c1-35(2,3)48-32(44)25(18-36)17-27-13-14-28(49-27)24-9-11-26(12-10-24)43(4)15-16-46-34(45)38-19-22-5-7-23(8-6-22)20-47-31-29-30(40-21-39-29)41-33(37)42-31;1-21(2,3)26-20(25)16(14-22)13-18-9-10-19(27-18)15-5-7-17(8-6-15)23(4)11-12-24;1-15(8-9-16)12-4-2-11(3-5-12)14-7-6-13(10-17)18-14;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-11(6-7-12)9-4-2-8(10)3-5-9/h5-14,17,21H,15-16,19-20H2,1-4H3,(H,38,45)(H3,37,39,40,41,42);5-10,13,24H,11-12H2,1-4H3;2-7,10,16H,8-9H2,1H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2-5,12H,6-7H2,1H3/b25-17+;16-13+;;;
InChIKeyAEUIMAZQOGDEFP-JKGNTDRXSA-N
MW1874.04 g/mol
LogP15.29
Rot. Bonds30

About 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tert-butyl (E)-3-[5-[4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]prop-2-enoate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-(4-iodo-N-methylanilino)ethanol

6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tert-butyl (E)-3-[5-[4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]prop-2-enoate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-(4-iodo-N-methylanilino)ethanol (PubChem CID 157092240) has the molecular formula C92H101IN18O12S3 and a molecular weight of 1874.04 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tert-butyl (E)-3-[5-[4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]prop-2-enoate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-(4-iodo-N-methylanilino)ethanol.

Molecular Properties

Compound Name6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tert-butyl (E)-3-[5-[4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]prop-2-enoate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-(4-iodo-N-methylanilino)ethanol
PubChem CID157092240
Molecular FormulaC92H101IN18O12S3
Molecular Weight1874.04 g/mol
Exact Mass1872.61
IUPAC Name6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tert-butyl (E)-3-[5-[4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]prop-2-enoate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-(4-iodo-N-methylanilino)ethanol
SMILESCN(CCO)c1ccc(-c2ccc(/C=C(\C#N)C(=O)OC(C)(C)C)s2)cc1.CN(CCO)c1ccc(-c2ccc(C=O)s2)cc1.CN(CCO)c1ccc(I)cc1.CN(CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1ccc(-c2ccc(/C=C(\C#N)C(=O)OC(C)(C)C)s2)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C35H36N8O5S.C21H24N2O3S.C14H15NO2S.C13H14N6O.C9H12INO/c1-35(2,3)48-32(44)25(18-36)17-27-13-14-28(49-27)24-9-11-26(12-10-24)43(4)15-16-46-34(45)38-19-22-5-7-23(8-6-22)20-47-31-29-30(40-21-39-29)41-33(37)42-31;1-21(2,3)26-20(25)16(14-22)13-18-9-10-19(27-18)15-5-7-17(8-6-15)23(4)11-12-24;1-15(8-9-16)12-4-2-11(3-5-12)14-7-6-13(10-17)18-14;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-11(6-7-12)9-4-2-8(10)3-5-9/h5-14,17,21H,15-16,19-20H2,1-4H3,(H,38,45)(H3,37,39,40,41,42);5-10,13,24H,11-12H2,1-4H3;2-7,10,16H,8-9H2,1H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2-5,12H,6-7H2,1H3/b25-17+;16-13+;;;
InChIKeyAEUIMAZQOGDEFP-JKGNTDRXSA-N
XLogP15.29
TPSA434.67 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001874.04
LogP ≤ 515.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tert-butyl (E)-3-[5-[4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]prop-2-enoate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-(4-iodo-N-methylanilino)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tert-butyl (E)-3-[5-[4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]prop-2-enoate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-(4-iodo-N-methylanilino)ethanol?
The IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tert-butyl (E)-3-[5-[4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]prop-2-enoate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-(4-iodo-N-methylanilino)ethanol (CID 157092240) is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tert-butyl (E)-3-[5-[4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]prop-2-enoate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-(4-iodo-N-methylanilino)ethanol.
What is the SMILES notation for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tert-butyl (E)-3-[5-[4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]prop-2-enoate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-(4-iodo-N-methylanilino)ethanol?
The canonical SMILES for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tert-butyl (E)-3-[5-[4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]prop-2-enoate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-(4-iodo-N-methylanilino)ethanol is CN(CCO)c1ccc(-c2ccc(/C=C(\C#N)C(=O)OC(C)(C)C)s2)cc1.CN(CCO)c1ccc(-c2ccc(C=O)s2)cc1.CN(CCO)c1ccc(I)cc1.CN(CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1ccc(-c2ccc(/C=C(\C#N)C(=O)OC(C)(C)C)s2)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.
What is the InChIKey of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tert-butyl (E)-3-[5-[4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]prop-2-enoate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-(4-iodo-N-methylanilino)ethanol?
The InChIKey is AEUIMAZQOGDEFP-JKGNTDRXSA-N. The full InChI is InChI=1S/C35H36N8O5S.C21H24N2O3S.C14H15NO2S.C13H14N6O.C9H12INO/c1-35(2,3)48-32(44)25(18-36)17-27-13-14-28(49-27)24-9-11-26(12-10-24)43(4)15-16-46-34(45)38-19-22-5-7-23(8-6-22)20-47-31-29-30(40-21-39-29)41-33(37)42-31;1-21(2,3)26-20(25)16(14-22)13-18-9-10-19(27-18)15-5-7-17(8-6-15)23(4)11-12-24;1-15(8-9-16)12-4-2-11(3-5-12)14-7-6-13(10-17)18-14;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-11(6-7-12)9-4-2-8(10)3-5-9/h5-14,17,21H,15-16,19-20H2,1-4H3,(H,38,45)(H3,37,39,40,41,42);5-10,13,24H,11-12H2,1-4H3;2-7,10,16H,8-9H2,1H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2-5,12H,6-7H2,1H3/b25-17+;16-13+;;;.
What are the key properties of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tert-butyl (E)-3-[5-[4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]prop-2-enoate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-(4-iodo-N-methylanilino)ethanol?
6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tert-butyl (E)-3-[5-[4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]prop-2-enoate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-(4-iodo-N-methylanilino)ethanol has a molecular weight of 1874.04 g/mol, XLogP of 15.29, 30 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tert-butyl (E)-3-[5-[4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoate;tert-butyl (E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]prop-2-enoate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-(4-iodo-N-methylanilino)ethanol is sourced from PubChem (CID 157092240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).