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

C21H18FN3O2S — CID 46347907

IUPACN-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(OC)c(CNc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C21H18FN3O2S/c1-26-16-7-8-18(27-2)14(9-16)10-23-20-19-17(11-28-21(19)25-12-24-20)13-3-5-15(22)6-4-13/h3-9,11-12H,10H2,1-2H3,(H,23,24,25)
InChIKeyRODJCYLKDKLQRT-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.13
Rot. Bonds6

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

N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 46347907) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID46347907
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(OC)c(CNc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C21H18FN3O2S/c1-26-16-7-8-18(27-2)14(9-16)10-23-20-19-17(11-28-21(19)25-12-24-20)13-3-5-15(22)6-4-13/h3-9,11-12H,10H2,1-2H3,(H,23,24,25)
InChIKeyRODJCYLKDKLQRT-UHFFFAOYSA-N
XLogP5.13
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine (CID 46347907) is N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine is COc1ccc(OC)c(CNc2ncnc3scc(-c4ccc(F)cc4)c23)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is RODJCYLKDKLQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-26-16-7-8-18(27-2)14(9-16)10-23-20-19-17(11-28-21(19)25-12-24-20)13-3-5-15(22)6-4-13/h3-9,11-12H,10H2,1-2H3,(H,23,24,25).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine?
N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 395.46 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 46347907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).