1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione

C22H30N6O2 — CID 646648

IUPAC1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione
SMILESCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1
InChIInChI=1S/C22H30N6O2/c1-24-12-14-27(15-13-24)16-18-23-20-19(21(29)26(3)22(30)25(20)2)28(18)11-7-10-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3
InChIKeyVTKABFDTNQRXDU-UHFFFAOYSA-N
MW410.52 g/mol
LogP0.81
Rot. Bonds6

About 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione

1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 646648) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID646648
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione
SMILESCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1
InChIInChI=1S/C22H30N6O2/c1-24-12-14-27(15-13-24)16-18-23-20-19(21(29)26(3)22(30)25(20)2)28(18)11-7-10-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3
InChIKeyVTKABFDTNQRXDU-UHFFFAOYSA-N
XLogP0.81
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
1,3-Diethyl-8-phenylxanthine
CID 1328
8-(3-Chlorostyryl)caffeine
CID 5353365
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
Flufylline
CID 71255

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione (CID 646648) is 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione is CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1.
What is the InChIKey of 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is VTKABFDTNQRXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-24-12-14-27(15-13-24)16-18-23-20-19(21(29)26(3)22(30)25(20)2)28(18)11-7-10-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3.
What are the key properties of 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione?
1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 410.52 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 646648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).