(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide

C20H24F3N7O2S — CID 91159361

IUPAC(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide
SMILESCSc1nc(N)nc(N(c2cc(OCCN(C)C)cc(C(F)(F)F)c2)[C@@H](C)C(N)=O)c1C#N
InChIInChI=1S/C20H24F3N7O2S/c1-11(16(25)31)30(17-15(10-24)18(33-4)28-19(26)27-17)13-7-12(20(21,22)23)8-14(9-13)32-6-5-29(2)3/h7-9,11H,5-6H2,1-4H3,(H2,25,31)(H2,26,27,28)/t11-/m0/s1
InChIKeyJPSOKMDAXUSFJK-NSHDSACASA-N
MW483.52 g/mol
LogP2.62
Rot. Bonds9

About (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide

(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide (PubChem CID 91159361) has the molecular formula C20H24F3N7O2S and a molecular weight of 483.52 g/mol. Its IUPAC name is (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide
PubChem CID91159361
Molecular FormulaC20H24F3N7O2S
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Name(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide
SMILESCSc1nc(N)nc(N(c2cc(OCCN(C)C)cc(C(F)(F)F)c2)[C@@H](C)C(N)=O)c1C#N
InChIInChI=1S/C20H24F3N7O2S/c1-11(16(25)31)30(17-15(10-24)18(33-4)28-19(26)27-17)13-7-12(20(21,22)23)8-14(9-13)32-6-5-29(2)3/h7-9,11H,5-6H2,1-4H3,(H2,25,31)(H2,26,27,28)/t11-/m0/s1
InChIKeyJPSOKMDAXUSFJK-NSHDSACASA-N
XLogP2.62
TPSA134.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide
CID 90773136
(2S)-N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-2-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide
CID 68650541
(2S)-2-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide
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(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)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide
CID 58964623
(2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide
CID 136602017
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CID 91333584
(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide
CID 91562176
2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile
CID 58119098
(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964550
1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]-1-methylurea
CID 70804039
(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide
CID 163789486

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide?
The IUPAC name of (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide (CID 91159361) is (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide is CSc1nc(N)nc(N(c2cc(OCCN(C)C)cc(C(F)(F)F)c2)[C@@H](C)C(N)=O)c1C#N.
What is the InChIKey of (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide?
The InChIKey is JPSOKMDAXUSFJK-NSHDSACASA-N. The full InChI is InChI=1S/C20H24F3N7O2S/c1-11(16(25)31)30(17-15(10-24)18(33-4)28-19(26)27-17)13-7-12(20(21,22)23)8-14(9-13)32-6-5-29(2)3/h7-9,11H,5-6H2,1-4H3,(H2,25,31)(H2,26,27,28)/t11-/m0/s1.
What are the key properties of (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide?
(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide has a molecular weight of 483.52 g/mol, XLogP of 2.62, 9 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-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 91159361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).