N-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine

C18H21N5O2S — CID 146575012

IUPACN-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine
SMILESCCOc1ccccc1Nc1nc(SC)nc2c1ncn2C1CCCO1
InChIInChI=1S/C18H21N5O2S/c1-3-24-13-8-5-4-7-12(13)20-16-15-17(22-18(21-16)26-2)23(11-19-15)14-9-6-10-25-14/h4-5,7-8,11,14H,3,6,9-10H2,1-2H3,(H,20,21,22)
InChIKeyQDIWEPRLJDHTBG-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.00
Rot. Bonds6

About N-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine

N-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine (PubChem CID 146575012) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine
PubChem CID146575012
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC NameN-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine
SMILESCCOc1ccccc1Nc1nc(SC)nc2c1ncn2C1CCCO1
InChIInChI=1S/C18H21N5O2S/c1-3-24-13-8-5-4-7-12(13)20-16-15-17(22-18(21-16)26-2)23(11-19-15)14-9-6-10-25-14/h4-5,7-8,11,14H,3,6,9-10H2,1-2H3,(H,20,21,22)
InChIKeyQDIWEPRLJDHTBG-UHFFFAOYSA-N
XLogP4.00
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-(2-ethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine
CID 146574952
N-(2-ethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575249
6-(2-ethoxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146575193
N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574919
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine
CID 10525924
N-(2-chlorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146575044
N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine
CID 162440937
N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575136
N-(4-ethoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575289
N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575313
2-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,2-diamine
CID 146575258
6-N-(2-chlorophenyl)-9-(oxolan-2-yl)purine-2,6-diamine
CID 146574966

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine?
The IUPAC name of N-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine (CID 146575012) is N-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine?
The canonical SMILES for N-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine is CCOc1ccccc1Nc1nc(SC)nc2c1ncn2C1CCCO1.
What is the InChIKey of N-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine?
The InChIKey is QDIWEPRLJDHTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-3-24-13-8-5-4-7-12(13)20-16-15-17(22-18(21-16)26-2)23(11-19-15)14-9-6-10-25-14/h4-5,7-8,11,14H,3,6,9-10H2,1-2H3,(H,20,21,22).
What are the key properties of N-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine?
N-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine has a molecular weight of 371.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine is sourced from PubChem (CID 146575012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).