1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea

C25H15F4N5OS — CID 68950814

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2ncnc3scc(-c4ccncc4)c23)c1)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C25H15F4N5OS/c26-20-5-4-17(11-19(20)25(27,28)29)34-24(35)33-16-3-1-2-15(10-16)22-21-18(14-6-8-30-9-7-14)12-36-23(21)32-13-31-22/h1-13H,(H2,33,34,35)
InChIKeyOBUFEDDJVZCXLX-UHFFFAOYSA-N
MW509.49 g/mol
LogP7.22
Rot. Bonds4

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea (PubChem CID 68950814) has the molecular formula C25H15F4N5OS and a molecular weight of 509.49 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea
PubChem CID68950814
Molecular FormulaC25H15F4N5OS
Molecular Weight509.49 g/mol
Exact Mass509.09
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2ncnc3scc(-c4ccncc4)c23)c1)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C25H15F4N5OS/c26-20-5-4-17(11-19(20)25(27,28)29)34-24(35)33-16-3-1-2-15(10-16)22-21-18(14-6-8-30-9-7-14)12-36-23(21)32-13-31-22/h1-13H,(H2,33,34,35)
InChIKeyOBUFEDDJVZCXLX-UHFFFAOYSA-N
XLogP7.22
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea (CID 68950814) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea is O=C(Nc1cccc(-c2ncnc3scc(-c4ccncc4)c23)c1)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea?
The InChIKey is OBUFEDDJVZCXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F4N5OS/c26-20-5-4-17(11-19(20)25(27,28)29)34-24(35)33-16-3-1-2-15(10-16)22-21-18(14-6-8-30-9-7-14)12-36-23(21)32-13-31-22/h1-13H,(H2,33,34,35).
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea has a molecular weight of 509.49 g/mol, XLogP of 7.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 68950814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).