2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol

C21H19FN4O2S — CID 67382221

IUPAC2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol
SMILESOCC(CO)c1nc(NCc2ccccn2)c2c(-c3ccc(F)cc3)csc2n1
InChIInChI=1S/C21H19FN4O2S/c22-15-6-4-13(5-7-15)17-12-29-21-18(17)20(24-9-16-3-1-2-8-23-16)25-19(26-21)14(10-27)11-28/h1-8,12,14,27-28H,9-11H2,(H,24,25,26)
InChIKeyBQIKCLBPYPTONW-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.57
Rot. Bonds7

About 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol

2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol (PubChem CID 67382221) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol
PubChem CID67382221
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol
SMILESOCC(CO)c1nc(NCc2ccccn2)c2c(-c3ccc(F)cc3)csc2n1
InChIInChI=1S/C21H19FN4O2S/c22-15-6-4-13(5-7-15)17-12-29-21-18(17)20(24-9-16-3-1-2-8-23-16)25-19(26-21)14(10-27)11-28/h1-8,12,14,27-28H,9-11H2,(H,24,25,26)
InChIKeyBQIKCLBPYPTONW-UHFFFAOYSA-N
XLogP3.57
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.57
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]propane-1,3-diol?
The IUPAC name of 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol (CID 67382221) is 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol?
The canonical SMILES for 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol is OCC(CO)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]propane-1,3-diol?
The InChIKey is BQIKCLBPYPTONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c22-15-6-4-13(5-7-15)17-12-29-21-18(17)20(24-9-16-3-1-2-8-23-16)25-19(26-21)14(10-27)11-28/h1-8,12,14,27-28H,9-11H2,(H,24,25,26).
What are the key properties of 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol?
2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol has a molecular weight of 410.47 g/mol, XLogP of 3.57, 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]propane-1,3-diol is sourced from PubChem (CID 67382221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).