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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 118130419
2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 118130424
N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 123545910
2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 90023544
N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide
CID 90023649
2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
CID 118155241
2-[4-[[5-fluoro-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 90023830
2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 69093499
N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 118130469
2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 78045693
1-(2-morpholin-4-yl-2-oxoethyl)pyrazole-4-carboxylic acid
CID 19622291
1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile
CID 90024858

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).