1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione

C18H23N7O2S — CID 2989533

IUPAC1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCc1ccnc(SCCn2c(N3CCCC3)nc3c2c(=O)n(C)c(=O)n3C)n1
InChIInChI=1S/C18H23N7O2S/c1-12-6-7-19-16(20-12)28-11-10-25-13-14(21-17(25)24-8-4-5-9-24)22(2)18(27)23(3)15(13)26/h6-7H,4-5,8-11H2,1-3H3
InChIKeyCFUHFCDXMYGROS-UHFFFAOYSA-N
MW401.50 g/mol
LogP0.92
Rot. Bonds5

About 1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione

1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 2989533) has the molecular formula C18H23N7O2S and a molecular weight of 401.50 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione
PubChem CID2989533
Molecular FormulaC18H23N7O2S
Molecular Weight401.50 g/mol
Exact Mass401.16
IUPAC Name1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCc1ccnc(SCCn2c(N3CCCC3)nc3c2c(=O)n(C)c(=O)n3C)n1
InChIInChI=1S/C18H23N7O2S/c1-12-6-7-19-16(20-12)28-11-10-25-13-14(21-17(25)24-8-4-5-9-24)22(2)18(27)23(3)15(13)26/h6-7H,4-5,8-11H2,1-3H3
InChIKeyCFUHFCDXMYGROS-UHFFFAOYSA-N
XLogP0.92
TPSA90.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide
CID 3404507
3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione
CID 7011867
8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
CID 40622641
8-(azepan-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 1092011
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione
CID 41106072
7-(3-aminopropyl)-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 20846594
1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-ylpurine-2,6-dione
CID 30842756
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 16805311
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 1105416

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione (CID 2989533) is 1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione is Cc1ccnc(SCCn2c(N3CCCC3)nc3c2c(=O)n(C)c(=O)n3C)n1.
What is the InChIKey of 1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione?
The InChIKey is CFUHFCDXMYGROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2S/c1-12-6-7-19-16(20-12)28-11-10-25-13-14(21-17(25)24-8-4-5-9-24)22(2)18(27)23(3)15(13)26/h6-7H,4-5,8-11H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione?
1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 401.50 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 2989533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).