8-(3-methoxyphenyl)sulfanyl-9-(2-propan-2-yloxyethyl)purin-6-amine

C17H21N5O2S — CID 11428346

IUPAC8-(3-methoxyphenyl)sulfanyl-9-(2-propan-2-yloxyethyl)purin-6-amine
SMILESCOc1cccc(Sc2nc3c(N)ncnc3n2CCOC(C)C)c1
InChIInChI=1S/C17H21N5O2S/c1-11(2)24-8-7-22-16-14(15(18)19-10-20-16)21-17(22)25-13-6-4-5-12(9-13)23-3/h4-6,9-11H,7-8H2,1-3H3,(H2,18,19,20)
InChIKeyKPMKUCGAUSWIBL-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.99
Rot. Bonds7

About 8-(3-methoxyphenyl)sulfanyl-9-(2-propan-2-yloxyethyl)purin-6-amine

8-(3-methoxyphenyl)sulfanyl-9-(2-propan-2-yloxyethyl)purin-6-amine (PubChem CID 11428346) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 8-(3-methoxyphenyl)sulfanyl-9-(2-propan-2-yloxyethyl)purin-6-amine.

Molecular Properties

Compound Name8-(3-methoxyphenyl)sulfanyl-9-(2-propan-2-yloxyethyl)purin-6-amine
PubChem CID11428346
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name8-(3-methoxyphenyl)sulfanyl-9-(2-propan-2-yloxyethyl)purin-6-amine
SMILESCOc1cccc(Sc2nc3c(N)ncnc3n2CCOC(C)C)c1
InChIInChI=1S/C17H21N5O2S/c1-11(2)24-8-7-22-16-14(15(18)19-10-20-16)21-17(22)25-13-6-4-5-12(9-13)23-3/h4-6,9-11H,7-8H2,1-3H3,(H2,18,19,20)
InChIKeyKPMKUCGAUSWIBL-UHFFFAOYSA-N
XLogP2.99
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxyphenyl)sulfanyl-9-(2-propan-2-yloxyethyl)purin-6-amine?
The IUPAC name of 8-(3-methoxyphenyl)sulfanyl-9-(2-propan-2-yloxyethyl)purin-6-amine (CID 11428346) is 8-(3-methoxyphenyl)sulfanyl-9-(2-propan-2-yloxyethyl)purin-6-amine.
What is the SMILES notation for 8-(3-methoxyphenyl)sulfanyl-9-(2-propan-2-yloxyethyl)purin-6-amine?
The canonical SMILES for 8-(3-methoxyphenyl)sulfanyl-9-(2-propan-2-yloxyethyl)purin-6-amine is COc1cccc(Sc2nc3c(N)ncnc3n2CCOC(C)C)c1.
What is the InChIKey of 8-(3-methoxyphenyl)sulfanyl-9-(2-propan-2-yloxyethyl)purin-6-amine?
The InChIKey is KPMKUCGAUSWIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-11(2)24-8-7-22-16-14(15(18)19-10-20-16)21-17(22)25-13-6-4-5-12(9-13)23-3/h4-6,9-11H,7-8H2,1-3H3,(H2,18,19,20).
What are the key properties of 8-(3-methoxyphenyl)sulfanyl-9-(2-propan-2-yloxyethyl)purin-6-amine?
8-(3-methoxyphenyl)sulfanyl-9-(2-propan-2-yloxyethyl)purin-6-amine has a molecular weight of 359.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxyphenyl)sulfanyl-9-(2-propan-2-yloxyethyl)purin-6-amine is sourced from PubChem (CID 11428346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).