1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-7H-purin-6-one

C14H16N8OS — CID 70859907

IUPAC1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-7H-purin-6-one
SMILESCn1c(Sc2ncccn2)nc2nc(N3CCNCC3)[nH]c2c1=O
InChIInChI=1S/C14H16N8OS/c1-21-11(23)9-10(19-12(18-9)22-7-5-15-6-8-22)20-14(21)24-13-16-3-2-4-17-13/h2-4,15H,5-8H2,1H3,(H,18,19)
InChIKeySOZSAOPKKUVVCT-UHFFFAOYSA-N
MW344.40 g/mol
LogP0.01
Rot. Bonds3

About 1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-7H-purin-6-one

1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-7H-purin-6-one (PubChem CID 70859907) has the molecular formula C14H16N8OS and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-7H-purin-6-one.

Molecular Properties

Compound Name1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-7H-purin-6-one
PubChem CID70859907
Molecular FormulaC14H16N8OS
Molecular Weight344.40 g/mol
Exact Mass344.12
IUPAC Name1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-7H-purin-6-one
SMILESCn1c(Sc2ncccn2)nc2nc(N3CCNCC3)[nH]c2c1=O
InChIInChI=1S/C14H16N8OS/c1-21-11(23)9-10(19-12(18-9)22-7-5-15-6-8-22)20-14(21)24-13-16-3-2-4-17-13/h2-4,15H,5-8H2,1H3,(H,18,19)
InChIKeySOZSAOPKKUVVCT-UHFFFAOYSA-N
XLogP0.01
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

8-Bromo-3-methyl-7-(2-(2-pyrimidinylthio)ethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 661449
3-Methyl-7-pentyl-8-pyrimidin-2-ylsulfanylpurine-2,6-dione
CID 663556
8-(4-Ethylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 664546
3-methyl-8-(piperidin-1-yl)-7-(2-(pyrimidin-2-ylthio)ethyl)-1H-purine-2,6(3H,7H)-dione
CID 1091991
3-methyl-8-(4-methylpiperazin-1-yl)-7-(2-(pyrimidin-2-ylthio)ethyl)-1H-purine-2,6(3H,7H)-dione
CID 663902
8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-[2-(pyrimidin-2-ylsulfanyl)ethyl]-3,7-dihydro-1H-purine-2,6-dione
CID 664817
3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-(pyrimidin-2-ylthio)propyl)-1H-purine-2,6(3H,7H)-dione
CID 667219
N-(2-((6-(pyrrolidin-1-yl)pyrimidin-4-yl)amino)ethyl)pyrazine-2-carboxamide
CID 56920499
8-(4-ethylpiperazin-1-yl)-3-methyl-7-(2-(pyrimidin-2-ylthio)ethyl)-1H-purine-2,6(3H,7H)-dione
CID 3531081
1,3-Dimethyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
CID 1395032
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
CID 91922863
N-(2-((6-(4,5-dimethyl-1H-imidazol-1-yl)pyrimidin-4-yl)amino)ethyl)pyrazine-2-carboxamide
CID 56921398

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-7H-purin-6-one?
The IUPAC name of 1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-7H-purin-6-one (CID 70859907) is 1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-7H-purin-6-one.
What is the SMILES notation for 1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-7H-purin-6-one?
The canonical SMILES for 1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-7H-purin-6-one is Cn1c(Sc2ncccn2)nc2nc(N3CCNCC3)[nH]c2c1=O.
What is the InChIKey of 1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-7H-purin-6-one?
The InChIKey is SOZSAOPKKUVVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N8OS/c1-21-11(23)9-10(19-12(18-9)22-7-5-15-6-8-22)20-14(21)24-13-16-3-2-4-17-13/h2-4,15H,5-8H2,1H3,(H,18,19).
What are the key properties of 1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-7H-purin-6-one?
1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-7H-purin-6-one has a molecular weight of 344.40 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-7H-purin-6-one is sourced from PubChem (CID 70859907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).