2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

C27H23N7O3S — CID 117085028

IUPAC2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccsc2)cc(OC)c1OC
InChIInChI=1S/C27H23N7O3S/c1-35-20-12-17(13-21(36-2)23(20)37-3)30-25-22-26(34(15-29-22)18-9-11-38-14-18)33-27(32-25)31-24-19-7-5-4-6-16(19)8-10-28-24/h4-15H,1-3H3,(H2,28,30,31,32,33)
InChIKeyQDLHBRYQYFBEEK-UHFFFAOYSA-N
MW525.59 g/mol
LogP5.94
Rot. Bonds8

About 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (PubChem CID 117085028) has the molecular formula C27H23N7O3S and a molecular weight of 525.59 g/mol. Its IUPAC name is 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.

Molecular Properties

Compound Name2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
PubChem CID117085028
Molecular FormulaC27H23N7O3S
Molecular Weight525.59 g/mol
Exact Mass525.16
IUPAC Name2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccsc2)cc(OC)c1OC
InChIInChI=1S/C27H23N7O3S/c1-35-20-12-17(13-21(36-2)23(20)37-3)30-25-22-26(34(15-29-22)18-9-11-38-14-18)33-27(32-25)31-24-19-7-5-4-6-16(19)8-10-28-24/h4-15H,1-3H3,(H2,28,30,31,32,33)
InChIKeyQDLHBRYQYFBEEK-UHFFFAOYSA-N
XLogP5.94
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-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

7-[5,6-Dimethoxy-2-(1,3-Thiazol-2-Yl)-1h-Benzimidazol-1-Yl]quinazoline-2,4-Diamine
CID 56595785
6-(4-methylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 137321167
N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 90466264
7-[5,6-Dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]-6-methylquinazoline-2,4-diamine
CID 76336487
7-(pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11948631
N4-methyl-N4-(quinolin-3-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 20826990
7-(thiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 44410294
7-(4-(methylthio)phenyl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 44411413
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-(thiophen-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 4447336
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 7066953
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-8-methyl-2-[4-(methylsulfanyl)phenyl]imidazo[1,2-A]pyridin-3-amine
CID 15989520
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 15993376

Frequently Asked Questions

What is the IUPAC name of 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The IUPAC name of 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (CID 117085028) is 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.
What is the SMILES notation for 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The canonical SMILES for 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is COc1cc(Nc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccsc2)cc(OC)c1OC.
What is the InChIKey of 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The InChIKey is QDLHBRYQYFBEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O3S/c1-35-20-12-17(13-21(36-2)23(20)37-3)30-25-22-26(34(15-29-22)18-9-11-38-14-18)33-27(32-25)31-24-19-7-5-4-6-16(19)8-10-28-24/h4-15H,1-3H3,(H2,28,30,31,32,33).
What are the key properties of 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine has a molecular weight of 525.59 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is sourced from PubChem (CID 117085028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).