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

C22H22FN5O2S — CID 68623160

IUPAC2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1nc(NCc2ccccn2)c2c(-c3ccc(F)cc3)csc2n1
InChIInChI=1S/C22H22FN5O2S/c23-16-6-4-15(5-7-16)18-14-31-21-19(18)20(25-13-17-3-1-2-8-24-17)26-22(27-21)28(9-11-29)10-12-30/h1-8,14,29-30H,9-13H2,(H,25,26,27)
InChIKeyHZFQGGOYANPRJU-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.30
Rot. Bonds9

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

2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 68623160) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID68623160
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1nc(NCc2ccccn2)c2c(-c3ccc(F)cc3)csc2n1
InChIInChI=1S/C22H22FN5O2S/c23-16-6-4-15(5-7-16)18-14-31-21-19(18)20(25-13-17-3-1-2-8-24-17)26-22(27-21)28(9-11-29)10-12-30/h1-8,14,29-30H,9-13H2,(H,25,26,27)
InChIKeyHZFQGGOYANPRJU-UHFFFAOYSA-N
XLogP3.30
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol (CID 68623160) is 2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)c1nc(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]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is HZFQGGOYANPRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c23-16-6-4-15(5-7-16)18-14-31-21-19(18)20(25-13-17-3-1-2-8-24-17)26-22(27-21)28(9-11-29)10-12-30/h1-8,14,29-30H,9-13H2,(H,25,26,27).
What are the key properties of 2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 439.52 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 68623160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).