3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione

C27H31N5O3S — CID 155356459

IUPAC3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNSc2ccc(OC3CCCCC3)cc2)cc1
InChIInChI=1S/C27H31N5O3S/c1-2-31-18-28-25-24(31)26(33)30-27(34)32(25)17-20-10-8-19(9-11-20)16-29-36-23-14-12-22(13-15-23)35-21-6-4-3-5-7-21/h8-15,18,21,29H,2-7,16-17H2,1H3,(H,30,33,34)
InChIKeyYYSBLGUWMNIZJD-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.46
Rot. Bonds9

About 3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione

3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione (PubChem CID 155356459) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione.

Molecular Properties

Compound Name3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
PubChem CID155356459
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNSc2ccc(OC3CCCCC3)cc2)cc1
InChIInChI=1S/C27H31N5O3S/c1-2-31-18-28-25-24(31)26(33)30-27(34)32(25)17-20-10-8-19(9-11-20)16-29-36-23-14-12-22(13-15-23)35-21-6-4-3-5-7-21/h8-15,18,21,29H,2-7,16-17H2,1H3,(H,30,33,34)
InChIKeyYYSBLGUWMNIZJD-UHFFFAOYSA-N
XLogP4.46
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione?
The IUPAC name of 3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione (CID 155356459) is 3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione.
What is the SMILES notation for 3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione?
The canonical SMILES for 3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione is CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNSc2ccc(OC3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione?
The InChIKey is YYSBLGUWMNIZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-2-31-18-28-25-24(31)26(33)30-27(34)32(25)17-20-10-8-19(9-11-20)16-29-36-23-14-12-22(13-15-23)35-21-6-4-3-5-7-21/h8-15,18,21,29H,2-7,16-17H2,1H3,(H,30,33,34).
What are the key properties of 3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione?
3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione has a molecular weight of 505.64 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione is sourced from PubChem (CID 155356459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).