3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione

C19H25N7O2S — CID 7011867

IUPAC3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione
SMILESCc1ccnc(SCCn2c(N3CCC[C@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C19H25N7O2S/c1-12-5-4-8-25(11-12)18-22-15-14(16(27)23-19(28)24(15)3)26(18)9-10-29-17-20-7-6-13(2)21-17/h6-7,12H,4-5,8-11H2,1-3H3,(H,23,27,28)/t12-/m0/s1
InChIKeyICRGBDRXZSIVTJ-LBPRGKRZSA-N
MW415.52 g/mol
LogP1.55
Rot. Bonds5

About 3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione

3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione (PubChem CID 7011867) has the molecular formula C19H25N7O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione
PubChem CID7011867
Molecular FormulaC19H25N7O2S
Molecular Weight415.52 g/mol
Exact Mass415.18
IUPAC Name3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione
SMILESCc1ccnc(SCCn2c(N3CCC[C@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C19H25N7O2S/c1-12-5-4-8-25(11-12)18-22-15-14(16(27)23-19(28)24(15)3)26(18)9-10-29-17-20-7-6-13(2)21-17/h6-7,12H,4-5,8-11H2,1-3H3,(H,23,27,28)/t12-/m0/s1
InChIKeyICRGBDRXZSIVTJ-LBPRGKRZSA-N
XLogP1.55
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione
CID 41106130
7-ethyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]purine-2,6-dione
CID 40692634
3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione
CID 931742
3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione
CID 3996426
1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2989533
8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
CID 4310241
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 16805336
3-methyl-8-(4-methylpiperidin-1-yl)-7-propylpurine-2,6-dione
CID 16812242
8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 6998161
3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 7008372
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 16805157
7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]purine-2,6-dione
CID 42504017

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione?
The IUPAC name of 3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione (CID 7011867) is 3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione?
The canonical SMILES for 3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione is Cc1ccnc(SCCn2c(N3CCC[C@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)n1.
What is the InChIKey of 3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione?
The InChIKey is ICRGBDRXZSIVTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25N7O2S/c1-12-5-4-8-25(11-12)18-22-15-14(16(27)23-19(28)24(15)3)26(18)9-10-29-17-20-7-6-13(2)21-17/h6-7,12H,4-5,8-11H2,1-3H3,(H,23,27,28)/t12-/m0/s1.
What are the key properties of 3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione?
3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione has a molecular weight of 415.52 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione is sourced from PubChem (CID 7011867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).