2-[[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol

C21H20FN5OS — CID 67382068

IUPAC2-[[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol
SMILESCc1sc2nc(NCCO)nc(NCc3ccccn3)c2c1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN5OS/c1-13-17(14-5-7-15(22)8-6-14)18-19(25-12-16-4-2-3-9-23-16)26-21(24-10-11-28)27-20(18)29-13/h2-9,28H,10-12H2,1H3,(H2,24,25,26,27)
InChIKeyARETZQKXMZVNDQ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.22
Rot. Bonds7

About 2-[[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol

2-[[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol (PubChem CID 67382068) has the molecular formula C21H20FN5OS and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol
PubChem CID67382068
Molecular FormulaC21H20FN5OS
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC Name2-[[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol
SMILESCc1sc2nc(NCCO)nc(NCc3ccccn3)c2c1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN5OS/c1-13-17(14-5-7-15(22)8-6-14)18-19(25-12-16-4-2-3-9-23-16)26-21(24-10-11-28)27-20(18)29-13/h2-9,28H,10-12H2,1H3,(H2,24,25,26,27)
InChIKeyARETZQKXMZVNDQ-UHFFFAOYSA-N
XLogP4.22
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol (CID 67382068) is 2-[[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol is Cc1sc2nc(NCCO)nc(NCc3ccccn3)c2c1-c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol?
The InChIKey is ARETZQKXMZVNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c1-13-17(14-5-7-15(22)8-6-14)18-19(25-12-16-4-2-3-9-23-16)26-21(24-10-11-28)27-20(18)29-13/h2-9,28H,10-12H2,1H3,(H2,24,25,26,27).
What are the key properties of 2-[[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol?
2-[[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol has a molecular weight of 409.49 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 67382068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).