6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine

C21H18FN3O3S — CID 155537576

IUPAC6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1cc(Nc2ncnc3cc(-c4ccc(F)cc4)sc23)cc(OC)c1OC
InChIInChI=1S/C21H18FN3O3S/c1-26-16-8-14(9-17(27-2)19(16)28-3)25-21-20-15(23-11-24-21)10-18(29-20)12-4-6-13(22)7-5-12/h4-11H,1-3H3,(H,23,24,25)
InChIKeyOMPZBDSNKSWNRU-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.27
Rot. Bonds6

About 6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine

6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 155537576) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID155537576
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1cc(Nc2ncnc3cc(-c4ccc(F)cc4)sc23)cc(OC)c1OC
InChIInChI=1S/C21H18FN3O3S/c1-26-16-8-14(9-17(27-2)19(16)28-3)25-21-20-15(23-11-24-21)10-18(29-20)12-4-6-13(22)7-5-12/h4-11H,1-3H3,(H,23,24,25)
InChIKeyOMPZBDSNKSWNRU-UHFFFAOYSA-N
XLogP5.27
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine (CID 155537576) is 6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine is COc1cc(Nc2ncnc3cc(-c4ccc(F)cc4)sc23)cc(OC)c1OC.
What is the InChIKey of 6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is OMPZBDSNKSWNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-26-16-8-14(9-17(27-2)19(16)28-3)25-21-20-15(23-11-24-21)10-18(29-20)12-4-6-13(22)7-5-12/h4-11H,1-3H3,(H,23,24,25).
What are the key properties of 6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 411.46 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 155537576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).