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

C24H22Cl2N6O2 — CID 177374201

IUPAC7-[(2,6-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2c(Cl)cccc2Cl)n(C)c1=O
InChIInChI=1S/C24H22Cl2N6O2/c1-30-21-20(22(33)31(2)24(30)34)32(13-16-17(25)7-5-8-18(16)26)23(29-21)27-11-10-14-12-28-19-9-4-3-6-15(14)19/h3-9,12,28H,10-11,13H2,1-2H3,(H,27,29)
InChIKeyRRKUQCYQGUBKQC-UHFFFAOYSA-N
MW497.39 g/mol
LogP3.92
Rot. Bonds6

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

7-[(2,6-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione (PubChem CID 177374201) has the molecular formula C24H22Cl2N6O2 and a molecular weight of 497.39 g/mol. Its IUPAC name is 7-[(2,6-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2,6-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
PubChem CID177374201
Molecular FormulaC24H22Cl2N6O2
Molecular Weight497.39 g/mol
Exact Mass496.12
IUPAC Name7-[(2,6-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2c(Cl)cccc2Cl)n(C)c1=O
InChIInChI=1S/C24H22Cl2N6O2/c1-30-21-20(22(33)31(2)24(30)34)32(13-16-17(25)7-5-8-18(16)26)23(29-21)27-11-10-14-12-28-19-9-4-3-6-15(14)19/h3-9,12,28H,10-11,13H2,1-2H3,(H,27,29)
InChIKeyRRKUQCYQGUBKQC-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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2,6-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione (CID 177374201) is 7-[(2,6-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2,6-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2,6-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2c(Cl)cccc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2,6-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The InChIKey is RRKUQCYQGUBKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O2/c1-30-21-20(22(33)31(2)24(30)34)32(13-16-17(25)7-5-8-18(16)26)23(29-21)27-11-10-14-12-28-19-9-4-3-6-15(14)19/h3-9,12,28H,10-11,13H2,1-2H3,(H,27,29).
What are the key properties of 7-[(2,6-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
7-[(2,6-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-[(2,6-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 177374201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).