6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(Z)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enamide;5-[5-(dimethylamino)thiophen-2-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

C65H61N17O6S6 — CID 158835989

IUPAC6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(Z)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enamide;5-[5-(dimethylamino)thiophen-2-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
SMILESCN(C)c1ccc(-c2ccc(C=O)s2)s1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(C)C)s2)s1)C(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(C)C)s2)s1)C(=O)O
InChIInChI=1S/C27H24N8O2S2.C14H12N2O2S2.C13H14N6O.C11H11NOS2/c1-29-19(12-18-8-9-20(38-18)21-10-11-22(39-21)35(2)3)25(36)30-13-16-4-6-17(7-5-16)14-37-26-23-24(32-15-31-23)33-27(28)34-26;1-15-10(14(17)18)8-9-4-5-11(19-9)12-6-7-13(20-12)16(2)3;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-12(2)11-6-5-10(15-11)9-4-3-8(7-13)14-9/h4-12,15H,13-14H2,2-3H3,(H,30,36)(H3,28,31,32,33,34);4-8H,2-3H3,(H,17,18);1-4,7H,5-6,14H2,(H3,15,16,17,18,19);3-7H,1-2H3/b19-12-;10-8-;;
InChIKeyIXQKBVDYPRLLPY-WXRCJINVSA-N
MW1368.72 g/mol
LogP13.16
Rot. Bonds20

About 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(Z)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enamide;5-[5-(dimethylamino)thiophen-2-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(Z)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enamide;5-[5-(dimethylamino)thiophen-2-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (PubChem CID 158835989) has the molecular formula C65H61N17O6S6 and a molecular weight of 1368.72 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(Z)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enamide;5-[5-(dimethylamino)thiophen-2-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(Z)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enamide;5-[5-(dimethylamino)thiophen-2-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
PubChem CID158835989
Molecular FormulaC65H61N17O6S6
Molecular Weight1368.72 g/mol
Exact Mass1367.33
IUPAC Name6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(Z)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enamide;5-[5-(dimethylamino)thiophen-2-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
SMILESCN(C)c1ccc(-c2ccc(C=O)s2)s1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(C)C)s2)s1)C(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(C)C)s2)s1)C(=O)O
InChIInChI=1S/C27H24N8O2S2.C14H12N2O2S2.C13H14N6O.C11H11NOS2/c1-29-19(12-18-8-9-20(38-18)21-10-11-22(39-21)35(2)3)25(36)30-13-16-4-6-17(7-5-16)14-37-26-23-24(32-15-31-23)33-27(28)34-26;1-15-10(14(17)18)8-9-4-5-11(19-9)12-6-7-13(20-12)16(2)3;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-12(2)11-6-5-10(15-11)9-4-3-8(7-13)14-9/h4-12,15H,13-14H2,2-3H3,(H,30,36)(H3,28,31,32,33,34);4-8H,2-3H3,(H,17,18);1-4,7H,5-6,14H2,(H3,15,16,17,18,19);3-7H,1-2H3/b19-12-;10-8-;;
InChIKeyIXQKBVDYPRLLPY-WXRCJINVSA-N
XLogP13.16
TPSA307.35 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001368.72
LogP ≤ 513.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(Z)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enamide;5-[5-(dimethylamino)thiophen-2-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(Z)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enamide;5-[5-(dimethylamino)thiophen-2-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (CID 158835989) is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(Z)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enamide;5-[5-(dimethylamino)thiophen-2-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(Z)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enamide;5-[5-(dimethylamino)thiophen-2-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The canonical SMILES for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(Z)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enamide;5-[5-(dimethylamino)thiophen-2-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is CN(C)c1ccc(-c2ccc(C=O)s2)s1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(C)C)s2)s1)C(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(C)C)s2)s1)C(=O)O.
What is the InChIKey of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(Z)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enamide;5-[5-(dimethylamino)thiophen-2-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The InChIKey is IXQKBVDYPRLLPY-WXRCJINVSA-N. The full InChI is InChI=1S/C27H24N8O2S2.C14H12N2O2S2.C13H14N6O.C11H11NOS2/c1-29-19(12-18-8-9-20(38-18)21-10-11-22(39-21)35(2)3)25(36)30-13-16-4-6-17(7-5-16)14-37-26-23-24(32-15-31-23)33-27(28)34-26;1-15-10(14(17)18)8-9-4-5-11(19-9)12-6-7-13(20-12)16(2)3;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-12(2)11-6-5-10(15-11)9-4-3-8(7-13)14-9/h4-12,15H,13-14H2,2-3H3,(H,30,36)(H3,28,31,32,33,34);4-8H,2-3H3,(H,17,18);1-4,7H,5-6,14H2,(H3,15,16,17,18,19);3-7H,1-2H3/b19-12-;10-8-;;.
What are the key properties of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(Z)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enamide;5-[5-(dimethylamino)thiophen-2-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(Z)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enamide;5-[5-(dimethylamino)thiophen-2-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid has a molecular weight of 1368.72 g/mol, XLogP of 13.16, 20 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(Z)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enamide;5-[5-(dimethylamino)thiophen-2-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 158835989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).