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

C22H21FN4OS — CID 67381977

IUPAC2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]ethanol
SMILESCc1cccc(CNc2nc(CCO)nc3sc(C)c(-c4ccc(F)cc4)c23)n1
InChIInChI=1S/C22H21FN4OS/c1-13-4-3-5-17(25-13)12-24-21-20-19(15-6-8-16(23)9-7-15)14(2)29-22(20)27-18(26-21)10-11-28/h3-9,28H,10-12H2,1-2H3,(H,24,26,27)
InChIKeyKOYABMRHNOUCEG-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.66
Rot. Bonds6

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

2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]ethanol (PubChem CID 67381977) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 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]ethanol.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]ethanol
PubChem CID67381977
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]ethanol
SMILESCc1cccc(CNc2nc(CCO)nc3sc(C)c(-c4ccc(F)cc4)c23)n1
InChIInChI=1S/C22H21FN4OS/c1-13-4-3-5-17(25-13)12-24-21-20-19(15-6-8-16(23)9-7-15)14(2)29-22(20)27-18(26-21)10-11-28/h3-9,28H,10-12H2,1-2H3,(H,24,26,27)
InChIKeyKOYABMRHNOUCEG-UHFFFAOYSA-N
XLogP4.66
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]ethanol?
The IUPAC name of 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]ethanol (CID 67381977) is 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]ethanol.
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]ethanol?
The canonical SMILES for 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]ethanol is Cc1cccc(CNc2nc(CCO)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]ethanol?
The InChIKey is KOYABMRHNOUCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS/c1-13-4-3-5-17(25-13)12-24-21-20-19(15-6-8-16(23)9-7-15)14(2)29-22(20)27-18(26-21)10-11-28/h3-9,28H,10-12H2,1-2H3,(H,24,26,27).
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]ethanol?
2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]ethanol has a molecular weight of 408.50 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]ethanol is sourced from PubChem (CID 67381977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).