7-[(3,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione

C24H22Cl2N6O2 — CID 5028214

IUPAC7-[(3,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C24H22Cl2N6O2/c1-30-21-20(22(33)31(2)24(30)34)32(13-14-7-8-17(25)18(26)11-14)23(29-21)27-10-9-15-12-28-19-6-4-3-5-16(15)19/h3-8,11-12,28H,9-10,13H2,1-2H3,(H,27,29)
InChIKeyXWAIYDGUZKUVBC-UHFFFAOYSA-N
MW497.39 g/mol
LogP3.92
Rot. Bonds6

About 7-[(3,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione

7-[(3,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione (PubChem CID 5028214) has the molecular formula C24H22Cl2N6O2 and a molecular weight of 497.39 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
PubChem CID5028214
Molecular FormulaC24H22Cl2N6O2
Molecular Weight497.39 g/mol
Exact Mass496.12
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C24H22Cl2N6O2/c1-30-21-20(22(33)31(2)24(30)34)32(13-14-7-8-17(25)18(26)11-14)23(29-21)27-10-9-15-12-28-19-6-4-3-5-16(15)19/h3-8,11-12,28H,9-10,13H2,1-2H3,(H,27,29)
InChIKeyXWAIYDGUZKUVBC-UHFFFAOYSA-N
XLogP3.92
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[(3,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione 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 7-[(3,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione (CID 5028214) is 7-[(3,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The InChIKey is XWAIYDGUZKUVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O2/c1-30-21-20(22(33)31(2)24(30)34)32(13-14-7-8-17(25)18(26)11-14)23(29-21)27-10-9-15-12-28-19-6-4-3-5-16(15)19/h3-8,11-12,28H,9-10,13H2,1-2H3,(H,27,29).
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
7-[(3,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione has a molecular weight of 497.39 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 5028214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).