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

C24H23FN6O2 — CID 4874768

IUPAC7-[(4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C24H23FN6O2/c1-29-21-20(22(32)30(2)24(29)33)31(14-15-7-9-17(25)10-8-15)23(28-21)26-12-11-16-13-27-19-6-4-3-5-18(16)19/h3-10,13,27H,11-12,14H2,1-2H3,(H,26,28)
InChIKeyJMZXYZSTEKMPDV-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.76
Rot. Bonds6

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

7-[(4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione (PubChem CID 4874768) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
PubChem CID4874768
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name7-[(4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C24H23FN6O2/c1-29-21-20(22(32)30(2)24(29)33)31(14-15-7-9-17(25)10-8-15)23(28-21)26-12-11-16-13-27-19-6-4-3-5-18(16)19/h3-10,13,27H,11-12,14H2,1-2H3,(H,26,28)
InChIKeyJMZXYZSTEKMPDV-UHFFFAOYSA-N
XLogP2.76
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione (CID 4874768) is 7-[(4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The InChIKey is JMZXYZSTEKMPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-29-21-20(22(32)30(2)24(29)33)31(14-15-7-9-17(25)10-8-15)23(28-21)26-12-11-16-13-27-19-6-4-3-5-18(16)19/h3-10,13,27H,11-12,14H2,1-2H3,(H,26,28).
What are the key properties of 7-[(4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
7-[(4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione has a molecular weight of 446.49 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4874768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).