2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine

C27H23N7OS — CID 117087154

IUPAC2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
SMILESCOc1ccc(CCNc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C27H23N7OS/c1-35-21-8-6-18(7-9-21)10-13-29-25-23-26(34(17-30-23)20-12-15-36-16-20)33-27(32-25)31-24-22-5-3-2-4-19(22)11-14-28-24/h2-9,11-12,14-17H,10,13H2,1H3,(H2,28,29,31,32,33)
InChIKeyOXDTYOPJDXZDTQ-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.83
Rot. Bonds8

About 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine

2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine (PubChem CID 117087154) has the molecular formula C27H23N7OS and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
PubChem CID117087154
Molecular FormulaC27H23N7OS
Molecular Weight493.60 g/mol
Exact Mass493.17
IUPAC Name2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
SMILESCOc1ccc(CCNc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C27H23N7OS/c1-35-21-8-6-18(7-9-21)10-13-29-25-23-26(34(17-30-23)20-12-15-36-16-20)33-27(32-25)31-24-22-5-3-2-4-19(22)11-14-28-24/h2-9,11-12,14-17H,10,13H2,1H3,(H2,28,29,31,32,33)
InChIKeyOXDTYOPJDXZDTQ-UHFFFAOYSA-N
XLogP5.83
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine with MolForge

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

Launch Full Analysis

Related Compounds

5-[4-Ethyl-1-[3-[4-(piperidin-4-ylmethoxy)phenyl]propyl]imidazol-2-yl]-4-methylthieno[3,2-b]pyrrole
CID 132138947
4-Methyl-5-[1-[3-(4-piperidin-4-yloxyphenyl)propyl]-4-propylimidazol-2-yl]thieno[3,2-b]pyrrole
CID 132139001
5-[4-Ethyl-1-[3-(4-piperidin-4-yloxyphenyl)propyl]imidazol-2-yl]-4-methylthieno[3,2-b]pyrrole
CID 132139066
4-Methyl-5-[1-[3-[4-(piperidin-4-ylmethoxy)phenyl]propyl]-4-propylimidazol-2-yl]thieno[3,2-b]pyrrole
CID 132143754
N-(2-aminoethyl)-4-(2-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093435
N-(2-aminoethyl)-4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093436
N-(2-aminoethyl)-4-(4-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093437
7-[3-Methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenoxy]thieno[2,3-c]pyridine
CID 146025713
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-2-amine
CID 164615715
N4-[3-(dimethylamino)propyl]-6-(6-methoxy-3-pyridyl)-N2-methyl-thieno[3,2-d]pyrimidine-2,4-diamine
CID 76325260
6-[2-(dimethylamino)ethoxy]-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 146197294
N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-propoxypyrido[3,4-d]pyrimidin-4-amine
CID 146197468

Frequently Asked Questions

What is the IUPAC name of 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine?
The IUPAC name of 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine (CID 117087154) is 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine is COc1ccc(CCNc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine?
The InChIKey is OXDTYOPJDXZDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7OS/c1-35-21-8-6-18(7-9-21)10-13-29-25-23-26(34(17-30-23)20-12-15-36-16-20)33-27(32-25)31-24-22-5-3-2-4-19(22)11-14-28-24/h2-9,11-12,14-17H,10,13H2,1H3,(H2,28,29,31,32,33).
What are the key properties of 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine?
2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine has a molecular weight of 493.60 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine is sourced from PubChem (CID 117087154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).