N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

C21H15F3N4O2S — CID 18460416

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(NCCc3ccc4c(c3)OCO4)nc(-c3ccncc3)nc2s1
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)17-10-14-19(26-8-3-12-1-2-15-16(9-12)30-11-29-15)27-18(28-20(14)31-17)13-4-6-25-7-5-13/h1-2,4-7,9-10H,3,8,11H2,(H,26,27,28)
InChIKeyJJVWDRUXXIVGSF-UHFFFAOYSA-N
MW444.44 g/mol
LogP5.16
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460416) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18460416
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(NCCc3ccc4c(c3)OCO4)nc(-c3ccncc3)nc2s1
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)17-10-14-19(26-8-3-12-1-2-15-16(9-12)30-11-29-15)27-18(28-20(14)31-17)13-4-6-25-7-5-13/h1-2,4-7,9-10H,3,8,11H2,(H,26,27,28)
InChIKeyJJVWDRUXXIVGSF-UHFFFAOYSA-N
XLogP5.16
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 18460416) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)c1cc2c(NCCc3ccc4c(c3)OCO4)nc(-c3ccncc3)nc2s1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is JJVWDRUXXIVGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c22-21(23,24)17-10-14-19(26-8-3-12-1-2-15-16(9-12)30-11-29-15)27-18(28-20(14)31-17)13-4-6-25-7-5-13/h1-2,4-7,9-10H,3,8,11H2,(H,26,27,28).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 444.44 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).