1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

C21H19F3N6O2 — CID 3710751

IUPAC1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccccn3)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O
InChIInChI=1S/C21H19F3N6O2/c1-28-17-16(18(31)29(2)20(28)32)30(12-13-6-5-7-14(10-13)21(22,23)24)19(27-17)26-11-15-8-3-4-9-25-15/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyWDILDFHQGHNUKZ-UHFFFAOYSA-N
MW444.42 g/mol
LogP2.51
Rot. Bonds5

About 1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 3710751) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
PubChem CID3710751
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccccn3)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O
InChIInChI=1S/C21H19F3N6O2/c1-28-17-16(18(31)29(2)20(28)32)30(12-13-6-5-7-14(10-13)21(22,23)24)19(27-17)26-11-15-8-3-4-9-25-15/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyWDILDFHQGHNUKZ-UHFFFAOYSA-N
XLogP2.51
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione with MolForge

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Related Compounds

7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione
CID 663453
8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4034820
7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 1206787
8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3588132
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione
CID 90403809
8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3581877
8-(cyclohexylamino)-1,3-dimethyl-7-(pyridin-2-ylmethyl)purine-2,6-dione
CID 23527111
8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7335873
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403685
7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403782
8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23959062

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 3710751) is 1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(NCc3ccccn3)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The InChIKey is WDILDFHQGHNUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-28-17-16(18(31)29(2)20(28)32)30(12-13-6-5-7-14(10-13)21(22,23)24)19(27-17)26-11-15-8-3-4-9-25-15/h3-10H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 444.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 3710751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).