[4-[1-(2-cyano-1-cyclopentylethyl)-3-(3-oxopropylamino)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite;methanol

C21H26FN7O2S — CID 145100300

IUPAC[4-[1-(2-cyano-1-cyclopentylethyl)-3-(3-oxopropylamino)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite;methanol
SMILESCO.N#CCC(C1CCCC1)n1cc(-c2ncnc3c2ccn3SF)c(NCCC=O)n1
InChIInChI=1S/C20H22FN7OS.CH4O/c21-30-28-10-7-15-18(24-13-25-20(15)28)16-12-27(26-19(16)23-9-3-11-29)17(6-8-22)14-4-1-2-5-14;1-2/h7,10-14,17H,1-6,9H2,(H,23,26);2H,1H3
InChIKeyXIXLNMBWSQSMON-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.93
Rot. Bonds9

About [4-[1-(2-cyano-1-cyclopentylethyl)-3-(3-oxopropylamino)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite;methanol

[4-[1-(2-cyano-1-cyclopentylethyl)-3-(3-oxopropylamino)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite;methanol (PubChem CID 145100300) has the molecular formula C21H26FN7O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is [4-[1-(2-cyano-1-cyclopentylethyl)-3-(3-oxopropylamino)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite;methanol.

Molecular Properties

Compound Name[4-[1-(2-cyano-1-cyclopentylethyl)-3-(3-oxopropylamino)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite;methanol
PubChem CID145100300
Molecular FormulaC21H26FN7O2S
Molecular Weight459.55 g/mol
Exact Mass459.19
IUPAC Name[4-[1-(2-cyano-1-cyclopentylethyl)-3-(3-oxopropylamino)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite;methanol
SMILESCO.N#CCC(C1CCCC1)n1cc(-c2ncnc3c2ccn3SF)c(NCCC=O)n1
InChIInChI=1S/C20H22FN7OS.CH4O/c21-30-28-10-7-15-18(24-13-25-20(15)28)16-12-27(26-19(16)23-9-3-11-29)17(6-8-22)14-4-1-2-5-14;1-2/h7,10-14,17H,1-6,9H2,(H,23,26);2H,1H3
InChIKeyXIXLNMBWSQSMON-UHFFFAOYSA-N
XLogP3.93
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[1-(2-cyano-1-cyclopentylethyl)-3-(3-oxopropylamino)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite;methanol with MolForge

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Related Compounds

ethyl 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]propanoate
CID 141450609
N-[1-[(1R)-2-cyano-1-cyclopentylethyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-3-yl]acetamide
CID 121427552
3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]cyclobutane-1-carboxylic acid
CID 141450636
3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;ethane
CID 145418013
[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 59420145
bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride
CID 158961346
4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;(3S)-3-cyclopentyl-3-[4-[7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 161128417
3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 155301816
2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate
CID 176779891
[4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 161355717
(3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 166484534
3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
CID 121427575

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-cyano-1-cyclopentylethyl)-3-(3-oxopropylamino)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite;methanol?
The IUPAC name of [4-[1-(2-cyano-1-cyclopentylethyl)-3-(3-oxopropylamino)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite;methanol (CID 145100300) is [4-[1-(2-cyano-1-cyclopentylethyl)-3-(3-oxopropylamino)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite;methanol.
What is the SMILES notation for [4-[1-(2-cyano-1-cyclopentylethyl)-3-(3-oxopropylamino)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite;methanol?
The canonical SMILES for [4-[1-(2-cyano-1-cyclopentylethyl)-3-(3-oxopropylamino)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite;methanol is CO.N#CCC(C1CCCC1)n1cc(-c2ncnc3c2ccn3SF)c(NCCC=O)n1.
What is the InChIKey of [4-[1-(2-cyano-1-cyclopentylethyl)-3-(3-oxopropylamino)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite;methanol?
The InChIKey is XIXLNMBWSQSMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7OS.CH4O/c21-30-28-10-7-15-18(24-13-25-20(15)28)16-12-27(26-19(16)23-9-3-11-29)17(6-8-22)14-4-1-2-5-14;1-2/h7,10-14,17H,1-6,9H2,(H,23,26);2H,1H3.
What are the key properties of [4-[1-(2-cyano-1-cyclopentylethyl)-3-(3-oxopropylamino)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite;methanol?
[4-[1-(2-cyano-1-cyclopentylethyl)-3-(3-oxopropylamino)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite;methanol has a molecular weight of 459.55 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-cyano-1-cyclopentylethyl)-3-(3-oxopropylamino)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite;methanol is sourced from PubChem (CID 145100300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).