2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone

C21H20F5N7O2 — CID 118130385

IUPAC2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cn1cc(Nc2ncc(F)c(NCc3cc(F)cc(C(F)(F)F)c3)n2)cn1)N1CCOCC1
InChIInChI=1S/C21H20F5N7O2/c22-15-6-13(5-14(7-15)21(24,25)26)8-27-19-17(23)10-28-20(31-19)30-16-9-29-33(11-16)12-18(34)32-1-3-35-4-2-32/h5-7,9-11H,1-4,8,12H2,(H2,27,28,30,31)
InChIKeyJQWOEQRBZKYOFB-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.18
Rot. Bonds7

About 2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone

2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 118130385) has the molecular formula C21H20F5N7O2 and a molecular weight of 497.43 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
PubChem CID118130385
Molecular FormulaC21H20F5N7O2
Molecular Weight497.43 g/mol
Exact Mass497.16
IUPAC Name2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cn1cc(Nc2ncc(F)c(NCc3cc(F)cc(C(F)(F)F)c3)n2)cn1)N1CCOCC1
InChIInChI=1S/C21H20F5N7O2/c22-15-6-13(5-14(7-15)21(24,25)26)8-27-19-17(23)10-28-20(31-19)30-16-9-29-33(11-16)12-18(34)32-1-3-35-4-2-32/h5-7,9-11H,1-4,8,12H2,(H2,27,28,30,31)
InChIKeyJQWOEQRBZKYOFB-UHFFFAOYSA-N
XLogP3.18
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone (CID 118130385) is 2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone is O=C(Cn1cc(Nc2ncc(F)c(NCc3cc(F)cc(C(F)(F)F)c3)n2)cn1)N1CCOCC1.
What is the InChIKey of 2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is JQWOEQRBZKYOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N7O2/c22-15-6-13(5-14(7-15)21(24,25)26)8-27-19-17(23)10-28-20(31-19)30-16-9-29-33(11-16)12-18(34)32-1-3-35-4-2-32/h5-7,9-11H,1-4,8,12H2,(H2,27,28,30,31).
What are the key properties of 2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 497.43 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 118130385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).