8-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-9-methyl-6-[(3S)-3-methyl-4-nitrosopiperazin-1-yl]purine

C21H27N7O2S — CID 87066299

IUPAC8-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-9-methyl-6-[(3S)-3-methyl-4-nitrosopiperazin-1-yl]purine
SMILESCCc1nc2c(N3CCN(N=O)[C@@H](C)C3)nc(SCc3ccc(OC)cc3)nc2n1C
InChIInChI=1S/C21H27N7O2S/c1-5-17-22-18-19(26(17)3)23-21(31-13-15-6-8-16(30-4)9-7-15)24-20(18)27-10-11-28(25-29)14(2)12-27/h6-9,14H,5,10-13H2,1-4H3/t14-/m0/s1
InChIKeyHHSAWPQJQDFAFH-AWEZNQCLSA-N
MW441.56 g/mol
LogP3.42
Rot. Bonds7

About 8-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-9-methyl-6-[(3S)-3-methyl-4-nitrosopiperazin-1-yl]purine

8-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-9-methyl-6-[(3S)-3-methyl-4-nitrosopiperazin-1-yl]purine (PubChem CID 87066299) has the molecular formula C21H27N7O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 8-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-9-methyl-6-[(3S)-3-methyl-4-nitrosopiperazin-1-yl]purine.

Molecular Properties

Compound Name8-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-9-methyl-6-[(3S)-3-methyl-4-nitrosopiperazin-1-yl]purine
PubChem CID87066299
Molecular FormulaC21H27N7O2S
Molecular Weight441.56 g/mol
Exact Mass441.19
IUPAC Name8-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-9-methyl-6-[(3S)-3-methyl-4-nitrosopiperazin-1-yl]purine
SMILESCCc1nc2c(N3CCN(N=O)[C@@H](C)C3)nc(SCc3ccc(OC)cc3)nc2n1C
InChIInChI=1S/C21H27N7O2S/c1-5-17-22-18-19(26(17)3)23-21(31-13-15-6-8-16(30-4)9-7-15)24-20(18)27-10-11-28(25-29)14(2)12-27/h6-9,14H,5,10-13H2,1-4H3/t14-/m0/s1
InChIKeyHHSAWPQJQDFAFH-AWEZNQCLSA-N
XLogP3.42
TPSA88.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-9-methyl-6-[(3S)-3-methyl-4-nitrosopiperazin-1-yl]purine?
The IUPAC name of 8-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-9-methyl-6-[(3S)-3-methyl-4-nitrosopiperazin-1-yl]purine (CID 87066299) is 8-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-9-methyl-6-[(3S)-3-methyl-4-nitrosopiperazin-1-yl]purine.
What is the SMILES notation for 8-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-9-methyl-6-[(3S)-3-methyl-4-nitrosopiperazin-1-yl]purine?
The canonical SMILES for 8-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-9-methyl-6-[(3S)-3-methyl-4-nitrosopiperazin-1-yl]purine is CCc1nc2c(N3CCN(N=O)[C@@H](C)C3)nc(SCc3ccc(OC)cc3)nc2n1C.
What is the InChIKey of 8-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-9-methyl-6-[(3S)-3-methyl-4-nitrosopiperazin-1-yl]purine?
The InChIKey is HHSAWPQJQDFAFH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N7O2S/c1-5-17-22-18-19(26(17)3)23-21(31-13-15-6-8-16(30-4)9-7-15)24-20(18)27-10-11-28(25-29)14(2)12-27/h6-9,14H,5,10-13H2,1-4H3/t14-/m0/s1.
What are the key properties of 8-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-9-methyl-6-[(3S)-3-methyl-4-nitrosopiperazin-1-yl]purine?
8-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-9-methyl-6-[(3S)-3-methyl-4-nitrosopiperazin-1-yl]purine has a molecular weight of 441.56 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-9-methyl-6-[(3S)-3-methyl-4-nitrosopiperazin-1-yl]purine is sourced from PubChem (CID 87066299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).