2-[3-(2-cyclohexylethyl)-5-(trifluoromethyl)-2H-thieno[2,3-d]pyrimidin-2-yl]pyridin-3-ol

C20H22F3N3OS — CID 69176631

IUPAC2-[3-(2-cyclohexylethyl)-5-(trifluoromethyl)-2H-thieno[2,3-d]pyrimidin-2-yl]pyridin-3-ol
SMILESOc1cccnc1C1N=c2scc(C(F)(F)F)c2=CN1CCC1CCCCC1
InChIInChI=1S/C20H22F3N3OS/c21-20(22,23)15-12-28-19-14(15)11-26(10-8-13-5-2-1-3-6-13)18(25-19)17-16(27)7-4-9-24-17/h4,7,9,11-13,18,27H,1-3,5-6,8,10H2
InChIKeyVBMSFFQOWUGBLI-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.21
Rot. Bonds4

About 2-[3-(2-cyclohexylethyl)-5-(trifluoromethyl)-2H-thieno[2,3-d]pyrimidin-2-yl]pyridin-3-ol

2-[3-(2-cyclohexylethyl)-5-(trifluoromethyl)-2H-thieno[2,3-d]pyrimidin-2-yl]pyridin-3-ol (PubChem CID 69176631) has the molecular formula C20H22F3N3OS and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-[3-(2-cyclohexylethyl)-5-(trifluoromethyl)-2H-thieno[2,3-d]pyrimidin-2-yl]pyridin-3-ol.

Molecular Properties

Compound Name2-[3-(2-cyclohexylethyl)-5-(trifluoromethyl)-2H-thieno[2,3-d]pyrimidin-2-yl]pyridin-3-ol
PubChem CID69176631
Molecular FormulaC20H22F3N3OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name2-[3-(2-cyclohexylethyl)-5-(trifluoromethyl)-2H-thieno[2,3-d]pyrimidin-2-yl]pyridin-3-ol
SMILESOc1cccnc1C1N=c2scc(C(F)(F)F)c2=CN1CCC1CCCCC1
InChIInChI=1S/C20H22F3N3OS/c21-20(22,23)15-12-28-19-14(15)11-26(10-8-13-5-2-1-3-6-13)18(25-19)17-16(27)7-4-9-24-17/h4,7,9,11-13,18,27H,1-3,5-6,8,10H2
InChIKeyVBMSFFQOWUGBLI-UHFFFAOYSA-N
XLogP4.21
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyclohexylethyl)-5-(trifluoromethyl)-2H-thieno[2,3-d]pyrimidin-2-yl]pyridin-3-ol?
The IUPAC name of 2-[3-(2-cyclohexylethyl)-5-(trifluoromethyl)-2H-thieno[2,3-d]pyrimidin-2-yl]pyridin-3-ol (CID 69176631) is 2-[3-(2-cyclohexylethyl)-5-(trifluoromethyl)-2H-thieno[2,3-d]pyrimidin-2-yl]pyridin-3-ol.
What is the SMILES notation for 2-[3-(2-cyclohexylethyl)-5-(trifluoromethyl)-2H-thieno[2,3-d]pyrimidin-2-yl]pyridin-3-ol?
The canonical SMILES for 2-[3-(2-cyclohexylethyl)-5-(trifluoromethyl)-2H-thieno[2,3-d]pyrimidin-2-yl]pyridin-3-ol is Oc1cccnc1C1N=c2scc(C(F)(F)F)c2=CN1CCC1CCCCC1.
What is the InChIKey of 2-[3-(2-cyclohexylethyl)-5-(trifluoromethyl)-2H-thieno[2,3-d]pyrimidin-2-yl]pyridin-3-ol?
The InChIKey is VBMSFFQOWUGBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3OS/c21-20(22,23)15-12-28-19-14(15)11-26(10-8-13-5-2-1-3-6-13)18(25-19)17-16(27)7-4-9-24-17/h4,7,9,11-13,18,27H,1-3,5-6,8,10H2.
What are the key properties of 2-[3-(2-cyclohexylethyl)-5-(trifluoromethyl)-2H-thieno[2,3-d]pyrimidin-2-yl]pyridin-3-ol?
2-[3-(2-cyclohexylethyl)-5-(trifluoromethyl)-2H-thieno[2,3-d]pyrimidin-2-yl]pyridin-3-ol has a molecular weight of 409.48 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyclohexylethyl)-5-(trifluoromethyl)-2H-thieno[2,3-d]pyrimidin-2-yl]pyridin-3-ol is sourced from PubChem (CID 69176631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).