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

C24H23ClN6O2 — CID 177374185

IUPAC7-[(3-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIInChI=1S/C24H23ClN6O2/c1-29-21-20(22(32)30(2)24(29)33)31(14-15-6-5-7-17(25)12-15)23(28-21)26-11-10-16-13-27-19-9-4-3-8-18(16)19/h3-9,12-13,27H,10-11,14H2,1-2H3,(H,26,28)
InChIKeyINYQOLJCRBPWGX-UHFFFAOYSA-N
MW462.94 g/mol
LogP3.27
Rot. Bonds6

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

7-[(3-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione (PubChem CID 177374185) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
PubChem CID177374185
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC Name7-[(3-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIInChI=1S/C24H23ClN6O2/c1-29-21-20(22(32)30(2)24(29)33)31(14-15-6-5-7-17(25)12-15)23(28-21)26-11-10-16-13-27-19-9-4-3-8-18(16)19/h3-9,12-13,27H,10-11,14H2,1-2H3,(H,26,28)
InChIKeyINYQOLJCRBPWGX-UHFFFAOYSA-N
XLogP3.27
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione (CID 177374185) is 7-[(3-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2cccc(Cl)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The InChIKey is INYQOLJCRBPWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c1-29-21-20(22(32)30(2)24(29)33)31(14-15-6-5-7-17(25)12-15)23(28-21)26-11-10-16-13-27-19-9-4-3-8-18(16)19/h3-9,12-13,27H,10-11,14H2,1-2H3,(H,26,28).
What are the key properties of 7-[(3-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
7-[(3-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione has a molecular weight of 462.94 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 177374185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).