1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione

C22H29N5O2S — CID 649461

IUPAC1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione
SMILESCc1ccc(Cn2c(SCCN3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H29N5O2S/c1-16-7-9-17(10-8-16)15-27-18-19(24(2)22(29)25(3)20(18)28)23-21(27)30-14-13-26-11-5-4-6-12-26/h7-10H,4-6,11-15H2,1-3H3
InChIKeyWZFNMLSFEYKFES-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.37
Rot. Bonds6

About 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione

1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione (PubChem CID 649461) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione
PubChem CID649461
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione
SMILESCc1ccc(Cn2c(SCCN3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H29N5O2S/c1-16-7-9-17(10-8-16)15-27-18-19(24(2)22(29)25(3)20(18)28)23-21(27)30-14-13-26-11-5-4-6-12-26/h7-10H,4-6,11-15H2,1-3H3
InChIKeyWZFNMLSFEYKFES-UHFFFAOYSA-N
XLogP2.37
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione with MolForge

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
B-Raf IN 14
CID 985658
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
2-({8-[(3R)-3-Aminopiperidin-1-YL]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-YL}methyl)benzonitrile
CID 6914643
8-[(4-Fluorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 711807
Stk237441
CID 2785128
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-phenylethenyl)-, (E)-
CID 6448583
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3-fluorophenyl)ethenyl)-7-methyl-, (E)-
CID 6448754
3,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dione
CID 95028

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione (CID 649461) is 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione is Cc1ccc(Cn2c(SCCN3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione?
The InChIKey is WZFNMLSFEYKFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-16-7-9-17(10-8-16)15-27-18-19(24(2)22(29)25(3)20(18)28)23-21(27)30-14-13-26-11-5-4-6-12-26/h7-10H,4-6,11-15H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione?
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione has a molecular weight of 427.57 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 649461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).