1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide

C22H30N8O3S — CID 41106087

IUPAC1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
SMILESCc1cc(C)nc(SC[C@@H](C)Cn2c(N3CCC(C(N)=O)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C22H30N8O3S/c1-12(11-34-20-24-13(2)9-14(3)25-20)10-30-16-18(28(4)22(33)27-19(16)32)26-21(30)29-7-5-15(6-8-29)17(23)31/h9,12,15H,5-8,10-11H2,1-4H3,(H2,23,31)(H,27,32,33)/t12-/m0/s1
InChIKeyQPXPHXYTRVJCJB-LBPRGKRZSA-N
MW486.60 g/mol
LogP0.96
Rot. Bonds7

About 1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide

1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide (PubChem CID 41106087) has the molecular formula C22H30N8O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
PubChem CID41106087
Molecular FormulaC22H30N8O3S
Molecular Weight486.60 g/mol
Exact Mass486.22
IUPAC Name1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
SMILESCc1cc(C)nc(SC[C@@H](C)Cn2c(N3CCC(C(N)=O)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C22H30N8O3S/c1-12(11-34-20-24-13(2)9-14(3)25-20)10-30-16-18(28(4)22(33)27-19(16)32)26-21(30)29-7-5-15(6-8-29)17(23)31/h9,12,15H,5-8,10-11H2,1-4H3,(H2,23,31)(H,27,32,33)/t12-/m0/s1
InChIKeyQPXPHXYTRVJCJB-LBPRGKRZSA-N
XLogP0.96
TPSA144.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 41426611
7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 6492169
8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione
CID 40790306
8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione
CID 4899596
1-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
CID 3151075
3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione
CID 44893581
3-methyl-7-[(2R)-2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-pyrrolidin-1-ylpurine-2,6-dione
CID 40615043
3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
CID 44967650
7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 40692587
2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide
CID 4278932
7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 677803
8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1102620

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide (CID 41106087) is 1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide is Cc1cc(C)nc(SC[C@@H](C)Cn2c(N3CCC(C(N)=O)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1.
What is the InChIKey of 1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide?
The InChIKey is QPXPHXYTRVJCJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H30N8O3S/c1-12(11-34-20-24-13(2)9-14(3)25-20)10-30-16-18(28(4)22(33)27-19(16)32)26-21(30)29-7-5-15(6-8-29)17(23)31/h9,12,15H,5-8,10-11H2,1-4H3,(H2,23,31)(H,27,32,33)/t12-/m0/s1.
What are the key properties of 1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide?
1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide has a molecular weight of 486.60 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide is sourced from PubChem (CID 41106087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).