bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine

C54H73N19O6 — CID 162032033

IUPACbis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine
SMILESCCCCCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.CCCCCCC(=O)O.CN.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C20H26N6O2.2C13H14N6O.C7H14O2.CH5N/c1-2-3-4-5-6-16(27)22-11-14-7-9-15(10-8-14)12-28-19-17-18(24-13-23-17)25-20(21)26-19;2*14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-2-3-4-5-6-7(8)9;1-2/h7-10,13H,2-6,11-12H2,1H3,(H,22,27)(H3,21,23,24,25,26);2*1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2-6H2,1H3,(H,8,9);2H2,1H3
InChIKeyYWDQBJLDHOBVGS-UHFFFAOYSA-N
MW1084.30 g/mol
LogP6.66
Rot. Bonds23

About bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine

bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine (PubChem CID 162032033) has the molecular formula C54H73N19O6 and a molecular weight of 1084.30 g/mol. Its IUPAC name is bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine.

Molecular Properties

Compound Namebis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine
PubChem CID162032033
Molecular FormulaC54H73N19O6
Molecular Weight1084.30 g/mol
Exact Mass1083.60
IUPAC Namebis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine
SMILESCCCCCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.CCCCCCC(=O)O.CN.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C20H26N6O2.2C13H14N6O.C7H14O2.CH5N/c1-2-3-4-5-6-16(27)22-11-14-7-9-15(10-8-14)12-28-19-17-18(24-13-23-17)25-20(21)26-19;2*14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-2-3-4-5-6-7(8)9;1-2/h7-10,13H,2-6,11-12H2,1H3,(H,22,27)(H3,21,23,24,25,26);2*1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2-6H2,1H3,(H,8,9);2H2,1H3
InChIKeyYWDQBJLDHOBVGS-UHFFFAOYSA-N
XLogP6.66
TPSA413.59 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001084.30
LogP ≤ 56.66
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine?
The IUPAC name of bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine (CID 162032033) is bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine.
What is the SMILES notation for bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine?
The canonical SMILES for bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine is CCCCCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.CCCCCCC(=O)O.CN.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.
What is the InChIKey of bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine?
The InChIKey is YWDQBJLDHOBVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2.2C13H14N6O.C7H14O2.CH5N/c1-2-3-4-5-6-16(27)22-11-14-7-9-15(10-8-14)12-28-19-17-18(24-13-23-17)25-20(21)26-19;2*14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-2-3-4-5-6-7(8)9;1-2/h7-10,13H,2-6,11-12H2,1H3,(H,22,27)(H3,21,23,24,25,26);2*1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2-6H2,1H3,(H,8,9);2H2,1H3.
What are the key properties of bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine?
bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine has a molecular weight of 1084.30 g/mol, XLogP of 6.66, 23 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine is sourced from PubChem (CID 162032033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).