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

C20H27FN6O2 — CID 23959062

IUPAC8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(F)c1
InChIInChI=1S/C20H27FN6O2/c1-5-26(6-2)11-10-22-19-23-17-16(18(28)25(4)20(29)24(17)3)27(19)13-14-8-7-9-15(21)12-14/h7-9,12H,5-6,10-11,13H2,1-4H3,(H,22,23)
InChIKeyNPISHEUOHKYYGU-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.37
Rot. Bonds8

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

8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 23959062) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID23959062
Molecular FormulaC20H27FN6O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC Name8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(F)c1
InChIInChI=1S/C20H27FN6O2/c1-5-26(6-2)11-10-22-19-23-17-16(18(28)25(4)20(29)24(17)3)27(19)13-14-8-7-9-15(21)12-14/h7-9,12H,5-6,10-11,13H2,1-4H3,(H,22,23)
InChIKeyNPISHEUOHKYYGU-UHFFFAOYSA-N
XLogP1.37
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 1206787
8-[2-(diethylamino)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 702626
8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3581877
7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[2-(pyridin-4-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 4308825
7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 2969988
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 2962705
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione
CID 3755457
7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione
CID 4031847
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione
CID 17407784
7-[(2,4-difluorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 166527765
8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4034820
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methylbutanamide
CID 44753512

Frequently Asked Questions

What is the IUPAC name of 8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 23959062) is 8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(F)c1.
What is the InChIKey of 8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is NPISHEUOHKYYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O2/c1-5-26(6-2)11-10-22-19-23-17-16(18(28)25(4)20(29)24(17)3)27(19)13-14-8-7-9-15(21)12-14/h7-9,12H,5-6,10-11,13H2,1-4H3,(H,22,23).
What are the key properties of 8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 402.47 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 23959062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).