6-chloro-9-[[(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxymethyl]purin-2-amine

C16H17ClFN5O2S — CID 10318658

IUPAC6-chloro-9-[[(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxymethyl]purin-2-amine
SMILESCc1ccc([S@](=O)C[C@H](CF)OCn2cnc3c(Cl)nc(N)nc32)cc1
InChIInChI=1S/C16H17ClFN5O2S/c1-10-2-4-12(5-3-10)26(24)7-11(6-18)25-9-23-8-20-13-14(17)21-16(19)22-15(13)23/h2-5,8,11H,6-7,9H2,1H3,(H2,19,21,22)/t11-,26+/m0/s1
InChIKeySKVDFCVWXLUVTB-KPHLJTLVSA-N
MW397.86 g/mol
LogP2.49
Rot. Bonds7

About 6-chloro-9-[[(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxymethyl]purin-2-amine

6-chloro-9-[[(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxymethyl]purin-2-amine (PubChem CID 10318658) has the molecular formula C16H17ClFN5O2S and a molecular weight of 397.86 g/mol. Its IUPAC name is 6-chloro-9-[[(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxymethyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[[(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxymethyl]purin-2-amine
PubChem CID10318658
Molecular FormulaC16H17ClFN5O2S
Molecular Weight397.86 g/mol
Exact Mass397.08
IUPAC Name6-chloro-9-[[(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxymethyl]purin-2-amine
SMILESCc1ccc([S@](=O)C[C@H](CF)OCn2cnc3c(Cl)nc(N)nc32)cc1
InChIInChI=1S/C16H17ClFN5O2S/c1-10-2-4-12(5-3-10)26(24)7-11(6-18)25-9-23-8-20-13-14(17)21-16(19)22-15(13)23/h2-5,8,11H,6-7,9H2,1H3,(H2,19,21,22)/t11-,26+/m0/s1
InChIKeySKVDFCVWXLUVTB-KPHLJTLVSA-N
XLogP2.49
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-chloro-9-[[(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxymethyl]purin-2-amine with MolForge

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Related Compounds

6-chloro-9-[2-[di(propan-2-yl)phosphanylmethoxy]-3-fluoropropyl]purin-2-amine
CID 57062350
2-[(2-amino-6-methylpurin-9-yl)methoxy]butan-1-ol
CID 91543921
2-amino-9-[[1-fluoro-3-(4-methylphenyl)sulfanylpropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135468825
6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine
CID 19868867
[(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate
CID 90213158
[2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium
CID 11013029
6-chloro-9-pentylpurin-2-amine
CID 139201177
6-chloro-9-[3-[di(propan-2-yl)phosphorylmethoxy]propyl]purin-2-amine
CID 141106992
6-chloro-9-[(4,5,6-trimethyl-3-pyridinyl)methyl]purin-2-amine
CID 89371902
6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine
CID 139726529
6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine
CID 118462107
6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine
CID 14408836

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[[(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxymethyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[[(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxymethyl]purin-2-amine (CID 10318658) is 6-chloro-9-[[(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxymethyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[[(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxymethyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[[(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxymethyl]purin-2-amine is Cc1ccc([S@](=O)C[C@H](CF)OCn2cnc3c(Cl)nc(N)nc32)cc1.
What is the InChIKey of 6-chloro-9-[[(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxymethyl]purin-2-amine?
The InChIKey is SKVDFCVWXLUVTB-KPHLJTLVSA-N. The full InChI is InChI=1S/C16H17ClFN5O2S/c1-10-2-4-12(5-3-10)26(24)7-11(6-18)25-9-23-8-20-13-14(17)21-16(19)22-15(13)23/h2-5,8,11H,6-7,9H2,1H3,(H2,19,21,22)/t11-,26+/m0/s1.
What are the key properties of 6-chloro-9-[[(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxymethyl]purin-2-amine?
6-chloro-9-[[(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxymethyl]purin-2-amine has a molecular weight of 397.86 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[[(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxymethyl]purin-2-amine is sourced from PubChem (CID 10318658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).