7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one

C18H21N7O3S — CID 70859725

IUPAC7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one
SMILESCCn1c(N2CCNCC2)nc2nc(Sc3ccc([N+](=O)[O-])cc3)n(C)c(=O)c21
InChIInChI=1S/C18H21N7O3S/c1-3-24-14-15(20-17(24)23-10-8-19-9-11-23)21-18(22(2)16(14)26)29-13-6-4-12(5-7-13)25(27)28/h4-7,19H,3,8-11H2,1-2H3
InChIKeyTVGRHXRJJKUDMQ-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.62
Rot. Bonds5

About 7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one

7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one (PubChem CID 70859725) has the molecular formula C18H21N7O3S and a molecular weight of 415.48 g/mol. Its IUPAC name is 7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one.

Molecular Properties

Compound Name7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one
PubChem CID70859725
Molecular FormulaC18H21N7O3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one
SMILESCCn1c(N2CCNCC2)nc2nc(Sc3ccc([N+](=O)[O-])cc3)n(C)c(=O)c21
InChIInChI=1S/C18H21N7O3S/c1-3-24-14-15(20-17(24)23-10-8-19-9-11-23)21-18(22(2)16(14)26)29-13-6-4-12(5-7-13)25(27)28/h4-7,19H,3,8-11H2,1-2H3
InChIKeyTVGRHXRJJKUDMQ-UHFFFAOYSA-N
XLogP1.62
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one?
The IUPAC name of 7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one (CID 70859725) is 7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one.
What is the SMILES notation for 7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one?
The canonical SMILES for 7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one is CCn1c(N2CCNCC2)nc2nc(Sc3ccc([N+](=O)[O-])cc3)n(C)c(=O)c21.
What is the InChIKey of 7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one?
The InChIKey is TVGRHXRJJKUDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3S/c1-3-24-14-15(20-17(24)23-10-8-19-9-11-23)21-18(22(2)16(14)26)29-13-6-4-12(5-7-13)25(27)28/h4-7,19H,3,8-11H2,1-2H3.
What are the key properties of 7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one?
7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one has a molecular weight of 415.48 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one is sourced from PubChem (CID 70859725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).