N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine

C19H23N5O2S — CID 146574792

IUPACN-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
SMILESCCOc1ccc(Nc2nc(SC)nc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C19H23N5O2S/c1-3-25-14-9-7-13(8-10-14)21-17-16-18(23-19(22-17)27-2)24(12-20-16)15-6-4-5-11-26-15/h7-10,12,15H,3-6,11H2,1-2H3,(H,21,22,23)
InChIKeyDSPAVVWRESPSRZ-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.39
Rot. Bonds6

About N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine

N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine (PubChem CID 146574792) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
PubChem CID146574792
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC NameN-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
SMILESCCOc1ccc(Nc2nc(SC)nc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C19H23N5O2S/c1-3-25-14-9-7-13(8-10-14)21-17-16-18(23-19(22-17)27-2)24(12-20-16)15-6-4-5-11-26-15/h7-10,12,15H,3-6,11H2,1-2H3,(H,21,22,23)
InChIKeyDSPAVVWRESPSRZ-UHFFFAOYSA-N
XLogP4.39
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-ethoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575289
N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574646
N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574919
N-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine
CID 146575012
6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione
CID 146575194
2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol
CID 146574557
4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
CID 146574821
2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574830
N-(2-ethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575249
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine
CID 10525924
2-butoxy-N-methyl-9-(oxan-2-yl)purin-6-amine
CID 129302030
methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate
CID 142735246

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine?
The IUPAC name of N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine (CID 146574792) is N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine?
The canonical SMILES for N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine is CCOc1ccc(Nc2nc(SC)nc3c2ncn3C2CCCCO2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine?
The InChIKey is DSPAVVWRESPSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-3-25-14-9-7-13(8-10-14)21-17-16-18(23-19(22-17)27-2)24(12-20-16)15-6-4-5-11-26-15/h7-10,12,15H,3-6,11H2,1-2H3,(H,21,22,23).
What are the key properties of N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine?
N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine has a molecular weight of 385.49 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine is sourced from PubChem (CID 146574792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).