3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C22H26ClN7O2 — CID 16610316

IUPAC3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCn1c(=O)c2c(nc3n2CC(c2ccc(Cl)cc2)=NN3CCN2CCCCC2)n(C)c1=O
InChIInChI=1S/C22H26ClN7O2/c1-26-19-18(20(31)27(2)22(26)32)29-14-17(15-6-8-16(23)9-7-15)25-30(21(29)24-19)13-12-28-10-4-3-5-11-28/h6-9H,3-5,10-14H2,1-2H3
InChIKeyYDZLBDLOSOFMHV-UHFFFAOYSA-N
MW455.95 g/mol
LogP1.80
Rot. Bonds4

About 3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16610316) has the molecular formula C22H26ClN7O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16610316
Molecular FormulaC22H26ClN7O2
Molecular Weight455.95 g/mol
Exact Mass455.18
IUPAC Name3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCn1c(=O)c2c(nc3n2CC(c2ccc(Cl)cc2)=NN3CCN2CCCCC2)n(C)c1=O
InChIInChI=1S/C22H26ClN7O2/c1-26-19-18(20(31)27(2)22(26)32)29-14-17(15-6-8-16(23)9-7-15)25-30(21(29)24-19)13-12-28-10-4-3-5-11-28/h6-9H,3-5,10-14H2,1-2H3
InChIKeyYDZLBDLOSOFMHV-UHFFFAOYSA-N
XLogP1.80
TPSA80.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Related Compounds

1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 5181898
3-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16614631
3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18525292
1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 3456589
3-(4-fluorophenyl)-7,9-dimethyl-1-(2-phenylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798141
7,9-dimethyl-3-phenyl-1-[(Z)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 98384947
1-(3,3-dimethyl-2-oxobutyl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018503
7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626712
3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626762
1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 4106507
1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626564
1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 3480782

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16610316) is 3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is Cn1c(=O)c2c(nc3n2CC(c2ccc(Cl)cc2)=NN3CCN2CCCCC2)n(C)c1=O.
What is the InChIKey of 3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is YDZLBDLOSOFMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2/c1-26-19-18(20(31)27(2)22(26)32)29-14-17(15-6-8-16(23)9-7-15)25-30(21(29)24-19)13-12-28-10-4-3-5-11-28/h6-9H,3-5,10-14H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 455.95 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16610316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).