2-(1,7-dimethyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzaldehyde

C18H20N6O2S — CID 142839165

IUPAC2-(1,7-dimethyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzaldehyde
SMILESCn1c(Sc2ccccc2C=O)nc2nc(N3CCNCC3)n(C)c2c1=O
InChIInChI=1S/C18H20N6O2S/c1-22-14-15(20-17(22)24-9-7-19-8-10-24)21-18(23(2)16(14)26)27-13-6-4-3-5-12(13)11-25/h3-6,11,19H,7-10H2,1-2H3
InChIKeyRVACDTAQOXCDJH-UHFFFAOYSA-N
MW384.47 g/mol
LogP1.04
Rot. Bonds4

About 2-(1,7-dimethyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzaldehyde

2-(1,7-dimethyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzaldehyde (PubChem CID 142839165) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-(1,7-dimethyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-(1,7-dimethyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzaldehyde
PubChem CID142839165
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name2-(1,7-dimethyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzaldehyde
SMILESCn1c(Sc2ccccc2C=O)nc2nc(N3CCNCC3)n(C)c2c1=O
InChIInChI=1S/C18H20N6O2S/c1-22-14-15(20-17(22)24-9-7-19-8-10-24)21-18(23(2)16(14)26)27-13-6-4-3-5-12(13)11-25/h3-6,11,19H,7-10H2,1-2H3
InChIKeyRVACDTAQOXCDJH-UHFFFAOYSA-N
XLogP1.04
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one
CID 70859726
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one
CID 23070925
7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one
CID 70859725
7-ethyl-1-methyl-8-piperazin-1-yl-2-propylsulfanylpurin-6-one
CID 70859997
7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one
CID 70859794
7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one
CID 23070752
1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 706307
(2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid
CID 70859769
7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one
CID 23070988
1-methyl-2-piperazin-1-yl-[1]benzothiolo[2,3-d]imidazole
CID 10038903
7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one
CID 70859811
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide
CID 59424112

Frequently Asked Questions

What is the IUPAC name of 2-(1,7-dimethyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzaldehyde?
The IUPAC name of 2-(1,7-dimethyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzaldehyde (CID 142839165) is 2-(1,7-dimethyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzaldehyde.
What is the SMILES notation for 2-(1,7-dimethyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzaldehyde?
The canonical SMILES for 2-(1,7-dimethyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzaldehyde is Cn1c(Sc2ccccc2C=O)nc2nc(N3CCNCC3)n(C)c2c1=O.
What is the InChIKey of 2-(1,7-dimethyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzaldehyde?
The InChIKey is RVACDTAQOXCDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-22-14-15(20-17(22)24-9-7-19-8-10-24)21-18(23(2)16(14)26)27-13-6-4-3-5-12(13)11-25/h3-6,11,19H,7-10H2,1-2H3.
What are the key properties of 2-(1,7-dimethyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzaldehyde?
2-(1,7-dimethyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzaldehyde has a molecular weight of 384.47 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,7-dimethyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzaldehyde is sourced from PubChem (CID 142839165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).