(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide

C23H28F3N7O3 — CID 90769136

IUPAC(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide
SMILESCCOc1nc(N)nc(N(c2cccc(C(F)(F)F)c2)[C@@H](CCCN2CCOCC2)C(N)=O)c1C#N
InChIInChI=1S/C23H28F3N7O3/c1-2-36-21-17(14-27)20(30-22(29)31-21)33(16-6-3-5-15(13-16)23(24,25)26)18(19(28)34)7-4-8-32-9-11-35-12-10-32/h3,5-6,13,18H,2,4,7-12H2,1H3,(H2,28,34)(H2,29,30,31)/t18-/m0/s1
InChIKeyQXBHKUZSVZLEQM-SFHVURJKSA-N
MW507.52 g/mol
LogP2.45
Rot. Bonds10

About (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide

(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide (PubChem CID 90769136) has the molecular formula C23H28F3N7O3 and a molecular weight of 507.52 g/mol. Its IUPAC name is (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide.

Molecular Properties

Compound Name(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide
PubChem CID90769136
Molecular FormulaC23H28F3N7O3
Molecular Weight507.52 g/mol
Exact Mass507.22
IUPAC Name(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide
SMILESCCOc1nc(N)nc(N(c2cccc(C(F)(F)F)c2)[C@@H](CCCN2CCOCC2)C(N)=O)c1C#N
InChIInChI=1S/C23H28F3N7O3/c1-2-36-21-17(14-27)20(30-22(29)31-21)33(16-6-3-5-15(13-16)23(24,25)26)18(19(28)34)7-4-8-32-9-11-35-12-10-32/h3,5-6,13,18H,2,4,7-12H2,1H3,(H2,28,34)(H2,29,30,31)/t18-/m0/s1
InChIKeyQXBHKUZSVZLEQM-SFHVURJKSA-N
XLogP2.45
TPSA143.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide
CID 91562176
(2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide
CID 68650656
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964642
(2S)-2-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide
CID 90966172
2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane
CID 158921078
(2-amino-5-cyano-6-ethoxypyrimidin-4-yl) (4S)-4-amino-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoate
CID 68650169
(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 58119148
(2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide
CID 66859667
[(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate
CID 68650096
N-(4-amino-5-cyano-6-ethoxy-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 11653462
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964624
N,N-dimethyl-3-[3-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]propoxy]aniline
CID 42867932

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide?
The IUPAC name of (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide (CID 90769136) is (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide.
What is the SMILES notation for (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide?
The canonical SMILES for (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide is CCOc1nc(N)nc(N(c2cccc(C(F)(F)F)c2)[C@@H](CCCN2CCOCC2)C(N)=O)c1C#N.
What is the InChIKey of (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide?
The InChIKey is QXBHKUZSVZLEQM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28F3N7O3/c1-2-36-21-17(14-27)20(30-22(29)31-21)33(16-6-3-5-15(13-16)23(24,25)26)18(19(28)34)7-4-8-32-9-11-35-12-10-32/h3,5-6,13,18H,2,4,7-12H2,1H3,(H2,28,34)(H2,29,30,31)/t18-/m0/s1.
What are the key properties of (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide?
(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide has a molecular weight of 507.52 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide is sourced from PubChem (CID 90769136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).