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

C20H18FN5OS — CID 11200286

IUPAC2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol
SMILESOCCNc1nc(NCc2ccccn2)c2c(-c3ccc(F)cc3)csc2n1
InChIInChI=1S/C20H18FN5OS/c21-14-6-4-13(5-7-14)16-12-28-19-17(16)18(25-20(26-19)23-9-10-27)24-11-15-3-1-2-8-22-15/h1-8,12,27H,9-11H2,(H2,23,24,25,26)
InChIKeyHHVOVFLOYHOFCW-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.91
Rot. Bonds7

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

2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol (PubChem CID 11200286) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol
PubChem CID11200286
Molecular FormulaC20H18FN5OS
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC Name2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol
SMILESOCCNc1nc(NCc2ccccn2)c2c(-c3ccc(F)cc3)csc2n1
InChIInChI=1S/C20H18FN5OS/c21-14-6-4-13(5-7-14)16-12-28-19-17(16)18(25-20(26-19)23-9-10-27)24-11-15-3-1-2-8-22-15/h1-8,12,27H,9-11H2,(H2,23,24,25,26)
InChIKeyHHVOVFLOYHOFCW-UHFFFAOYSA-N
XLogP3.91
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.91
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)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol (CID 11200286) is 2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol is OCCNc1nc(NCc2ccccn2)c2c(-c3ccc(F)cc3)csc2n1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol?
The InChIKey is HHVOVFLOYHOFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5OS/c21-14-6-4-13(5-7-14)16-12-28-19-17(16)18(25-20(26-19)23-9-10-27)24-11-15-3-1-2-8-22-15/h1-8,12,27H,9-11H2,(H2,23,24,25,26).
What are the key properties of 2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol?
2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol has a molecular weight of 395.46 g/mol, XLogP of 3.91, 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)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 11200286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).