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

C24H26FN5O4 — CID 2967799

IUPAC8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C24H26FN5O4/c1-28-21-20(22(31)29(2)24(28)32)30(14-16-5-8-17(25)9-6-16)23(27-21)26-12-11-15-7-10-18(33-3)19(13-15)34-4/h5-10,13H,11-12,14H2,1-4H3,(H,26,27)
InChIKeyPSQBGLCBNVNAPF-UHFFFAOYSA-N
MW467.50 g/mol
LogP2.29
Rot. Bonds8

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

8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 2967799) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID2967799
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C24H26FN5O4/c1-28-21-20(22(31)29(2)24(28)32)30(14-16-5-8-17(25)9-6-16)23(27-21)26-12-11-15-7-10-18(33-3)19(13-15)34-4/h5-10,13H,11-12,14H2,1-4H3,(H,26,27)
InChIKeyPSQBGLCBNVNAPF-UHFFFAOYSA-N
XLogP2.29
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 2967799) is 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1OC.
What is the InChIKey of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is PSQBGLCBNVNAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-28-21-20(22(31)29(2)24(28)32)30(14-16-5-8-17(25)9-6-16)23(27-21)26-12-11-15-7-10-18(33-3)19(13-15)34-4/h5-10,13H,11-12,14H2,1-4H3,(H,26,27).
What are the key properties of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 467.50 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 2967799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).