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

C22H22N4O2S — CID 67382100

IUPAC2-[6-methyl-5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol
SMILESCc1sc2nc(C(CO)CO)nc(NCc3ccccn3)c2c1-c1ccccc1
InChIInChI=1S/C22H22N4O2S/c1-14-18(15-7-3-2-4-8-15)19-21(24-11-17-9-5-6-10-23-17)25-20(16(12-27)13-28)26-22(19)29-14/h2-10,16,27-28H,11-13H2,1H3,(H,24,25,26)
InChIKeyDSQLZTQUJXJJBF-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.74
Rot. Bonds7

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

2-[6-methyl-5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol (PubChem CID 67382100) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[6-methyl-5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[6-methyl-5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol
PubChem CID67382100
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-[6-methyl-5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol
SMILESCc1sc2nc(C(CO)CO)nc(NCc3ccccn3)c2c1-c1ccccc1
InChIInChI=1S/C22H22N4O2S/c1-14-18(15-7-3-2-4-8-15)19-21(24-11-17-9-5-6-10-23-17)25-20(16(12-27)13-28)26-22(19)29-14/h2-10,16,27-28H,11-13H2,1H3,(H,24,25,26)
InChIKeyDSQLZTQUJXJJBF-UHFFFAOYSA-N
XLogP3.74
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol?
The IUPAC name of 2-[6-methyl-5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol (CID 67382100) is 2-[6-methyl-5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol.
What is the SMILES notation for 2-[6-methyl-5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol?
The canonical SMILES for 2-[6-methyl-5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol is Cc1sc2nc(C(CO)CO)nc(NCc3ccccn3)c2c1-c1ccccc1.
What is the InChIKey of 2-[6-methyl-5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol?
The InChIKey is DSQLZTQUJXJJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-14-18(15-7-3-2-4-8-15)19-21(24-11-17-9-5-6-10-23-17)25-20(16(12-27)13-28)26-22(19)29-14/h2-10,16,27-28H,11-13H2,1H3,(H,24,25,26).
What are the key properties of 2-[6-methyl-5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol?
2-[6-methyl-5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol has a molecular weight of 406.51 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol is sourced from PubChem (CID 67382100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).