2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol

C18H23N5O4S — CID 142640760

IUPAC2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol
SMILESCOc1ccc(CNc2nc(S(=O)(=O)CCO)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C18H23N5O4S/c1-12(2)23-11-20-15-16(19-10-13-4-6-14(27-3)7-5-13)21-18(22-17(15)23)28(25,26)9-8-24/h4-7,11-12,24H,8-10H2,1-3H3,(H,19,21,22)
InChIKeyLZYVNZSYFQALQV-UHFFFAOYSA-N
MW405.48 g/mol
LogP1.79
Rot. Bonds8

About 2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol

2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol (PubChem CID 142640760) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol.

Molecular Properties

Compound Name2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol
PubChem CID142640760
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Name2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol
SMILESCOc1ccc(CNc2nc(S(=O)(=O)CCO)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C18H23N5O4S/c1-12(2)23-11-20-15-16(19-10-13-4-6-14(27-3)7-5-13)21-18(22-17(15)23)28(25,26)9-8-24/h4-7,11-12,24H,8-10H2,1-3H3,(H,19,21,22)
InChIKeyLZYVNZSYFQALQV-UHFFFAOYSA-N
XLogP1.79
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 142641893
2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol
CID 87558491
6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
CID 11144193
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol
CID 91453215
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 10297399
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080623
2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 90956369
2-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine
CID 59279636
2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
CID 70219818
2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol
CID 66799385
[1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 117084725

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol?
The IUPAC name of 2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol (CID 142640760) is 2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol.
What is the SMILES notation for 2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol?
The canonical SMILES for 2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol is COc1ccc(CNc2nc(S(=O)(=O)CCO)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of 2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol?
The InChIKey is LZYVNZSYFQALQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-12(2)23-11-20-15-16(19-10-13-4-6-14(27-3)7-5-13)21-18(22-17(15)23)28(25,26)9-8-24/h4-7,11-12,24H,8-10H2,1-3H3,(H,19,21,22).
What are the key properties of 2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol?
2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol has a molecular weight of 405.48 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol is sourced from PubChem (CID 142640760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).