7-[(2,6-difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione

C24H25F2N5O4 — CID 71029674

IUPAC7-[(2,6-difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2F)cc(OC)c1
InChIInChI=1S/C24H25F2N5O4/c1-29-21-20(22(32)30(2)24(29)33)31(13-17-18(25)6-5-7-19(17)26)23(28-21)27-9-8-14-10-15(34-3)12-16(11-14)35-4/h5-7,10-12H,8-9,13H2,1-4H3,(H,27,28)
InChIKeyZOARLBBRXJYVLX-UHFFFAOYSA-N
MW485.49 g/mol
LogP2.43
Rot. Bonds8

About 7-[(2,6-difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione

7-[(2,6-difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione (PubChem CID 71029674) has the molecular formula C24H25F2N5O4 and a molecular weight of 485.49 g/mol. Its IUPAC name is 7-[(2,6-difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2,6-difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione
PubChem CID71029674
Molecular FormulaC24H25F2N5O4
Molecular Weight485.49 g/mol
Exact Mass485.19
IUPAC Name7-[(2,6-difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2F)cc(OC)c1
InChIInChI=1S/C24H25F2N5O4/c1-29-21-20(22(32)30(2)24(29)33)31(13-17-18(25)6-5-7-19(17)26)23(28-21)27-9-8-14-10-15(34-3)12-16(11-14)35-4/h5-7,10-12H,8-9,13H2,1-4H3,(H,27,28)
InChIKeyZOARLBBRXJYVLX-UHFFFAOYSA-N
XLogP2.43
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2,6-difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione (CID 71029674) is 7-[(2,6-difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2,6-difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2,6-difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione is COc1cc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2F)cc(OC)c1.
What is the InChIKey of 7-[(2,6-difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZOARLBBRXJYVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O4/c1-29-21-20(22(32)30(2)24(29)33)31(13-17-18(25)6-5-7-19(17)26)23(28-21)27-9-8-14-10-15(34-3)12-16(11-14)35-4/h5-7,10-12H,8-9,13H2,1-4H3,(H,27,28).
What are the key properties of 7-[(2,6-difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione?
7-[(2,6-difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione has a molecular weight of 485.49 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 71029674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).