2-[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol

C22H21FN4O2S — CID 67381924

IUPAC2-[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol
SMILESCc1sc2nc(C(CO)CO)nc(NCc3ccccn3)c2c1-c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O2S/c1-13-18(14-5-7-16(23)8-6-14)19-21(25-10-17-4-2-3-9-24-17)26-20(15(11-28)12-29)27-22(19)30-13/h2-9,15,28-29H,10-12H2,1H3,(H,25,26,27)
InChIKeyWVDMPWPGXLEGIS-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.88
Rot. Bonds7

About 2-[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol

2-[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol (PubChem CID 67381924) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol
PubChem CID67381924
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name2-[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol
SMILESCc1sc2nc(C(CO)CO)nc(NCc3ccccn3)c2c1-c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O2S/c1-13-18(14-5-7-16(23)8-6-14)19-21(25-10-17-4-2-3-9-24-17)26-20(15(11-28)12-29)27-22(19)30-13/h2-9,15,28-29H,10-12H2,1H3,(H,25,26,27)
InChIKeyWVDMPWPGXLEGIS-UHFFFAOYSA-N
XLogP3.88
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.88
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]propane-1,3-diol?
The IUPAC name of 2-[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol (CID 67381924) is 2-[5-(4-fluorophenyl)-6-methyl-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)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol?
The canonical SMILES for 2-[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol is Cc1sc2nc(C(CO)CO)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]propane-1,3-diol?
The InChIKey is WVDMPWPGXLEGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-13-18(14-5-7-16(23)8-6-14)19-21(25-10-17-4-2-3-9-24-17)26-20(15(11-28)12-29)27-22(19)30-13/h2-9,15,28-29H,10-12H2,1H3,(H,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]propane-1,3-diol?
2-[5-(4-fluorophenyl)-6-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol has a molecular weight of 424.50 g/mol, XLogP of 3.88, 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]propane-1,3-diol is sourced from PubChem (CID 67381924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).