2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol

C20H17F4N5O2 — CID 89127958

IUPAC2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol
SMILESC=C(N)C(O)c1ccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)cc1
InChIInChI=1S/C20H17F4N5O2/c1-11(25)17(30)12-5-7-13(8-6-12)27-18-16(21)10-26-19(29-18)28-14-3-2-4-15(9-14)31-20(22,23)24/h2-10,17,30H,1,25H2,(H2,26,27,28,29)
InChIKeyWVVKOYZXHNPCAK-UHFFFAOYSA-N
MW435.38 g/mol
LogP4.51
Rot. Bonds7

About 2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol

2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol (PubChem CID 89127958) has the molecular formula C20H17F4N5O2 and a molecular weight of 435.38 g/mol. Its IUPAC name is 2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol
PubChem CID89127958
Molecular FormulaC20H17F4N5O2
Molecular Weight435.38 g/mol
Exact Mass435.13
IUPAC Name2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol
SMILESC=C(N)C(O)c1ccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)cc1
InChIInChI=1S/C20H17F4N5O2/c1-11(25)17(30)12-5-7-13(8-6-12)27-18-16(21)10-26-19(29-18)28-14-3-2-4-15(9-14)31-20(22,23)24/h2-10,17,30H,1,25H2,(H2,26,27,28,29)
InChIKeyWVVKOYZXHNPCAK-UHFFFAOYSA-N
XLogP4.51
TPSA105.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol?
The IUPAC name of 2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol (CID 89127958) is 2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol.
What is the SMILES notation for 2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol?
The canonical SMILES for 2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol is C=C(N)C(O)c1ccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)cc1.
What is the InChIKey of 2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol?
The InChIKey is WVVKOYZXHNPCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O2/c1-11(25)17(30)12-5-7-13(8-6-12)27-18-16(21)10-26-19(29-18)28-14-3-2-4-15(9-14)31-20(22,23)24/h2-10,17,30H,1,25H2,(H2,26,27,28,29).
What are the key properties of 2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol?
2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol has a molecular weight of 435.38 g/mol, XLogP of 4.51, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol is sourced from PubChem (CID 89127958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).