1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C24H22F2N6O2 — CID 16626755

IUPAC1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(Cc2ccccc2F)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C1C
InChIInChI=1S/C24H22F2N6O2/c1-14-15(2)32-20-21(27-23(32)31(28-14)13-17-9-5-7-11-19(17)26)29(3)24(34)30(22(20)33)12-16-8-4-6-10-18(16)25/h4-11,15H,12-13H2,1-3H3
InChIKeyPBGOIIKAAHSPIE-UHFFFAOYSA-N
MW464.48 g/mol
LogP3.18
Rot. Bonds4

About 1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16626755) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is 1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16626755
Molecular FormulaC24H22F2N6O2
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(Cc2ccccc2F)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C1C
InChIInChI=1S/C24H22F2N6O2/c1-14-15(2)32-20-21(27-23(32)31(28-14)13-17-9-5-7-11-19(17)26)29(3)24(34)30(22(20)33)12-16-8-4-6-10-18(16)25/h4-11,15H,12-13H2,1-3H3
InChIKeyPBGOIIKAAHSPIE-UHFFFAOYSA-N
XLogP3.18
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16614579
(4R)-1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40789267
(4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40797908
(4S)-1-[(2-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509700
7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610384
(4R)-1-(2-methoxyethyl)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41334218
3,4,9-trimethyl-1,7-bis[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626757
(4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441958
1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610418
(4R)-7-[(2-chlorophenyl)methyl]-1-(2-ethoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40797633
(4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40789248
(4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441917

Frequently Asked Questions

What is the IUPAC name of 1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16626755) is 1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CC1=NN(Cc2ccccc2F)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C1C.
What is the InChIKey of 1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is PBGOIIKAAHSPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c1-14-15(2)32-20-21(27-23(32)31(28-14)13-17-9-5-7-11-19(17)26)29(3)24(34)30(22(20)33)12-16-8-4-6-10-18(16)25/h4-11,15H,12-13H2,1-3H3.
What are the key properties of 1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 464.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16626755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).