N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine

C21H15F2N3O2S — CID 167932232

IUPACN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESFC1(F)Oc2ccc(CCNc3ncnc4sc(-c5ccccc5)cc34)cc2O1
InChIInChI=1S/C21H15F2N3O2S/c22-21(23)27-16-7-6-13(10-17(16)28-21)8-9-24-19-15-11-18(14-4-2-1-3-5-14)29-20(15)26-12-25-19/h1-7,10-12H,8-9H2,(H,24,25,26)
InChIKeyAXIOKRZKIPLYPD-UHFFFAOYSA-N
MW411.43 g/mol
LogP5.33
Rot. Bonds5

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

N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 167932232) has the molecular formula C21H15F2N3O2S and a molecular weight of 411.43 g/mol. Its IUPAC name is N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID167932232
Molecular FormulaC21H15F2N3O2S
Molecular Weight411.43 g/mol
Exact Mass411.09
IUPAC NameN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESFC1(F)Oc2ccc(CCNc3ncnc4sc(-c5ccccc5)cc34)cc2O1
InChIInChI=1S/C21H15F2N3O2S/c22-21(23)27-16-7-6-13(10-17(16)28-21)8-9-24-19-15-11-18(14-4-2-1-3-5-14)29-20(15)26-12-25-19/h1-7,10-12H,8-9H2,(H,24,25,26)
InChIKeyAXIOKRZKIPLYPD-UHFFFAOYSA-N
XLogP5.33
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.43
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine (CID 167932232) is N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine is FC1(F)Oc2ccc(CCNc3ncnc4sc(-c5ccccc5)cc34)cc2O1.
What is the InChIKey of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is AXIOKRZKIPLYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O2S/c22-21(23)27-16-7-6-13(10-17(16)28-21)8-9-24-19-15-11-18(14-4-2-1-3-5-14)29-20(15)26-12-25-19/h1-7,10-12H,8-9H2,(H,24,25,26).
What are the key properties of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine?
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 411.43 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167932232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).