6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-isocyano-N-(2-methoxyethyl)acetamide

C87H97N21O13S3 — CID 157302374

IUPAC6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-isocyano-N-(2-methoxyethyl)acetamide
SMILESCN(CCO)c1ccc(-c2ccc(C=O)s2)cc1.COCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(N(C)CCO)cc2)s1.COCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(N(C)CCOC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc2)s1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.[C-]#[N+]CC(=O)NCCOC
InChIInChI=1S/C34H35N9O5S.C20H23N3O3S.C14H15NO2S.C13H14N6O.C6H10N2O2/c1-43(26-9-7-24(8-10-26)28-12-11-27(49-28)17-25(18-35)31(44)37-13-15-46-2)14-16-47-34(45)38-19-22-3-5-23(6-4-22)20-48-32-29-30(40-21-39-29)41-33(36)42-32;1-23(10-11-24)17-5-3-15(4-6-17)19-8-7-18(27-19)13-16(14-21)20(25)22-9-12-26-2;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;1-7-5-6(9)8-3-4-10-2/h3-12,17,21H,13-16,19-20H2,1-2H3,(H,37,44)(H,38,45)(H3,36,39,40,41,42);3-8,13,24H,9-12H2,1-2H3,(H,22,25);2-7,10,16H,8-9H2,1H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19);3-5H2,2H3,(H,8,9)/b25-17+;16-13+;;;
InChIKeyBCAZATIVXUQMSG-JKGNTDRXSA-N
MW1741.07 g/mol
LogP10.09
Rot. Bonds37

About 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-isocyano-N-(2-methoxyethyl)acetamide

6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-isocyano-N-(2-methoxyethyl)acetamide (PubChem CID 157302374) has the molecular formula C87H97N21O13S3 and a molecular weight of 1741.07 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-isocyano-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-isocyano-N-(2-methoxyethyl)acetamide
PubChem CID157302374
Molecular FormulaC87H97N21O13S3
Molecular Weight1741.07 g/mol
Exact Mass1739.67
IUPAC Name6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-isocyano-N-(2-methoxyethyl)acetamide
SMILESCN(CCO)c1ccc(-c2ccc(C=O)s2)cc1.COCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(N(C)CCO)cc2)s1.COCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(N(C)CCOC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc2)s1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.[C-]#[N+]CC(=O)NCCOC
InChIInChI=1S/C34H35N9O5S.C20H23N3O3S.C14H15NO2S.C13H14N6O.C6H10N2O2/c1-43(26-9-7-24(8-10-26)28-12-11-27(49-28)17-25(18-35)31(44)37-13-15-46-2)14-16-47-34(45)38-19-22-3-5-23(6-4-22)20-48-32-29-30(40-21-39-29)41-33(36)42-32;1-23(10-11-24)17-5-3-15(4-6-17)19-8-7-18(27-19)13-16(14-21)20(25)22-9-12-26-2;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;1-7-5-6(9)8-3-4-10-2/h3-12,17,21H,13-16,19-20H2,1-2H3,(H,37,44)(H,38,45)(H3,36,39,40,41,42);3-8,13,24H,9-12H2,1-2H3,(H,22,25);2-7,10,16H,8-9H2,1H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19);3-5H2,2H3,(H,8,9)/b25-17+;16-13+;;;
InChIKeyBCAZATIVXUQMSG-JKGNTDRXSA-N
XLogP10.09
TPSA477.95 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds37
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001741.07
LogP ≤ 510.09
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-isocyano-N-(2-methoxyethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-isocyano-N-(2-methoxyethyl)acetamide?
The IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-isocyano-N-(2-methoxyethyl)acetamide (CID 157302374) is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-isocyano-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-isocyano-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-isocyano-N-(2-methoxyethyl)acetamide is CN(CCO)c1ccc(-c2ccc(C=O)s2)cc1.COCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(N(C)CCO)cc2)s1.COCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(N(C)CCOC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc2)s1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.[C-]#[N+]CC(=O)NCCOC.
What is the InChIKey of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-isocyano-N-(2-methoxyethyl)acetamide?
The InChIKey is BCAZATIVXUQMSG-JKGNTDRXSA-N. The full InChI is InChI=1S/C34H35N9O5S.C20H23N3O3S.C14H15NO2S.C13H14N6O.C6H10N2O2/c1-43(26-9-7-24(8-10-26)28-12-11-27(49-28)17-25(18-35)31(44)37-13-15-46-2)14-16-47-34(45)38-19-22-3-5-23(6-4-22)20-48-32-29-30(40-21-39-29)41-33(36)42-32;1-23(10-11-24)17-5-3-15(4-6-17)19-8-7-18(27-19)13-16(14-21)20(25)22-9-12-26-2;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;1-7-5-6(9)8-3-4-10-2/h3-12,17,21H,13-16,19-20H2,1-2H3,(H,37,44)(H,38,45)(H3,36,39,40,41,42);3-8,13,24H,9-12H2,1-2H3,(H,22,25);2-7,10,16H,8-9H2,1H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19);3-5H2,2H3,(H,8,9)/b25-17+;16-13+;;;.
What are the key properties of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-isocyano-N-(2-methoxyethyl)acetamide?
6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-isocyano-N-(2-methoxyethyl)acetamide has a molecular weight of 1741.07 g/mol, XLogP of 10.09, 37 rotatable bonds, 11 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;(E)-2-cyano-3-[5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde;2-isocyano-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 157302374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).