7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione

C19H27N7O2S — CID 78214777

IUPAC7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCc1cc(C)nc(SCCN2C(N3CCCCC3)=NC3C2C(=O)NC(=O)N3C)n1
InChIInChI=1S/C19H27N7O2S/c1-12-11-13(2)21-17(20-12)29-10-9-26-14-15(24(3)19(28)23-16(14)27)22-18(26)25-7-5-4-6-8-25/h11,14-15H,4-10H2,1-3H3,(H,23,27,28)
InChIKeySCXNHYOYGAHQEV-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.22
Rot. Bonds4

About 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione

7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione (PubChem CID 78214777) has the molecular formula C19H27N7O2S and a molecular weight of 417.54 g/mol. Its IUPAC name is 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
PubChem CID78214777
Molecular FormulaC19H27N7O2S
Molecular Weight417.54 g/mol
Exact Mass417.19
IUPAC Name7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCc1cc(C)nc(SCCN2C(N3CCCCC3)=NC3C2C(=O)NC(=O)N3C)n1
InChIInChI=1S/C19H27N7O2S/c1-12-11-13(2)21-17(20-12)29-10-9-26-14-15(24(3)19(28)23-16(14)27)22-18(26)25-7-5-4-6-8-25/h11,14-15H,4-10H2,1-3H3,(H,23,27,28)
InChIKeySCXNHYOYGAHQEV-UHFFFAOYSA-N
XLogP1.22
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78304908
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78336245
3-methyl-7-octyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303083
7-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 143956052
7-[(2-chlorophenyl)methyl]-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212631
3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
CID 78374114
7-(2-methoxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303873
3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78302977
ethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate
CID 78376742
7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 45053494
3-methyl-8-morpholin-4-yl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302969
7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78296134

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione (CID 78214777) is 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione is Cc1cc(C)nc(SCCN2C(N3CCCCC3)=NC3C2C(=O)NC(=O)N3C)n1.
What is the InChIKey of 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is SCXNHYOYGAHQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2S/c1-12-11-13(2)21-17(20-12)29-10-9-26-14-15(24(3)19(28)23-16(14)27)22-18(26)25-7-5-4-6-8-25/h11,14-15H,4-10H2,1-3H3,(H,23,27,28).
What are the key properties of 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 417.54 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78214777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).