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

C23H23FN4O2S — CID 67382376

IUPAC2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol
SMILESCc1cccc(CNc2nc(C(CO)CO)nc3sc(C)c(-c4ccc(F)cc4)c23)n1
InChIInChI=1S/C23H23FN4O2S/c1-13-4-3-5-18(26-13)10-25-22-20-19(15-6-8-17(24)9-7-15)14(2)31-23(20)28-21(27-22)16(11-29)12-30/h3-9,16,29-30H,10-12H2,1-2H3,(H,25,27,28)
InChIKeyJFMCUARELPJMEF-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.19
Rot. Bonds7

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

2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol (PubChem CID 67382376) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol
PubChem CID67382376
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol
SMILESCc1cccc(CNc2nc(C(CO)CO)nc3sc(C)c(-c4ccc(F)cc4)c23)n1
InChIInChI=1S/C23H23FN4O2S/c1-13-4-3-5-18(26-13)10-25-22-20-19(15-6-8-17(24)9-7-15)14(2)31-23(20)28-21(27-22)16(11-29)12-30/h3-9,16,29-30H,10-12H2,1-2H3,(H,25,27,28)
InChIKeyJFMCUARELPJMEF-UHFFFAOYSA-N
XLogP4.19
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.19
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-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol?
The IUPAC name of 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol (CID 67382376) is 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol?
The canonical SMILES for 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol is Cc1cccc(CNc2nc(C(CO)CO)nc3sc(C)c(-c4ccc(F)cc4)c23)n1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol?
The InChIKey is JFMCUARELPJMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-13-4-3-5-18(26-13)10-25-22-20-19(15-6-8-17(24)9-7-15)14(2)31-23(20)28-21(27-22)16(11-29)12-30/h3-9,16,29-30H,10-12H2,1-2H3,(H,25,27,28).
What are the key properties of 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol?
2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol has a molecular weight of 438.53 g/mol, XLogP of 4.19, 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-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol is sourced from PubChem (CID 67382376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).