4-(aminosulfanyloxymethyl)-2-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentan-1-ol

C17H18F3N5O2S2 — CID 139471935

IUPAC4-(aminosulfanyloxymethyl)-2-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentan-1-ol
SMILESNSOCC1CC(O)C(Nc2ccnc3cc(-c4ccc(C(F)(F)F)s4)nn23)C1
InChIInChI=1S/C17H18F3N5O2S2/c18-17(19,20)14-2-1-13(28-14)11-7-16-22-4-3-15(25(16)24-11)23-10-5-9(6-12(10)26)8-27-29-21/h1-4,7,9-10,12,23,26H,5-6,8,21H2
InChIKeyWGAPCYIFFHHASI-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.57
Rot. Bonds6

About 4-(aminosulfanyloxymethyl)-2-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentan-1-ol

4-(aminosulfanyloxymethyl)-2-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentan-1-ol (PubChem CID 139471935) has the molecular formula C17H18F3N5O2S2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 4-(aminosulfanyloxymethyl)-2-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Name4-(aminosulfanyloxymethyl)-2-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentan-1-ol
PubChem CID139471935
Molecular FormulaC17H18F3N5O2S2
Molecular Weight445.49 g/mol
Exact Mass445.09
IUPAC Name4-(aminosulfanyloxymethyl)-2-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentan-1-ol
SMILESNSOCC1CC(O)C(Nc2ccnc3cc(-c4ccc(C(F)(F)F)s4)nn23)C1
InChIInChI=1S/C17H18F3N5O2S2/c18-17(19,20)14-2-1-13(28-14)11-7-16-22-4-3-15(25(16)24-11)23-10-5-9(6-12(10)26)8-27-29-21/h1-4,7,9-10,12,23,26H,5-6,8,21H2
InChIKeyWGAPCYIFFHHASI-UHFFFAOYSA-N
XLogP3.57
TPSA97.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aminosulfanyloxymethyl)-2-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentan-1-ol?
The IUPAC name of 4-(aminosulfanyloxymethyl)-2-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentan-1-ol (CID 139471935) is 4-(aminosulfanyloxymethyl)-2-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for 4-(aminosulfanyloxymethyl)-2-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentan-1-ol?
The canonical SMILES for 4-(aminosulfanyloxymethyl)-2-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentan-1-ol is NSOCC1CC(O)C(Nc2ccnc3cc(-c4ccc(C(F)(F)F)s4)nn23)C1.
What is the InChIKey of 4-(aminosulfanyloxymethyl)-2-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentan-1-ol?
The InChIKey is WGAPCYIFFHHASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2S2/c18-17(19,20)14-2-1-13(28-14)11-7-16-22-4-3-15(25(16)24-11)23-10-5-9(6-12(10)26)8-27-29-21/h1-4,7,9-10,12,23,26H,5-6,8,21H2.
What are the key properties of 4-(aminosulfanyloxymethyl)-2-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentan-1-ol?
4-(aminosulfanyloxymethyl)-2-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentan-1-ol has a molecular weight of 445.49 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminosulfanyloxymethyl)-2-[[2-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 139471935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).