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

C20H24F3N7O2S — CID 68650541

IUPAC(2S)-N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-2-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide
SMILESCSc1nc(N)nc(NC(=O)[C@H](C)Nc2cc(OCCN(C)C)cc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C20H24F3N7O2S/c1-11(17(31)27-16-15(10-24)18(33-4)29-19(25)28-16)26-13-7-12(20(21,22)23)8-14(9-13)32-6-5-30(2)3/h7-9,11,26H,5-6H2,1-4H3,(H3,25,27,28,29,31)/t11-/m0/s1
InChIKeyMUNMGFXQNKMNRQ-NSHDSACASA-N
MW483.52 g/mol
LogP3.05
Rot. Bonds9

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

(2S)-N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-2-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide (PubChem CID 68650541) has the molecular formula C20H24F3N7O2S and a molecular weight of 483.52 g/mol. Its IUPAC name is (2S)-N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-2-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-2-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide
PubChem CID68650541
Molecular FormulaC20H24F3N7O2S
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Name(2S)-N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-2-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide
SMILESCSc1nc(N)nc(NC(=O)[C@H](C)Nc2cc(OCCN(C)C)cc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C20H24F3N7O2S/c1-11(17(31)27-16-15(10-24)18(33-4)29-19(25)28-16)26-13-7-12(20(21,22)23)8-14(9-13)32-6-5-30(2)3/h7-9,11,26H,5-6H2,1-4H3,(H3,25,27,28,29,31)/t11-/m0/s1
InChIKeyMUNMGFXQNKMNRQ-NSHDSACASA-N
XLogP3.05
TPSA129.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-2-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide?
The IUPAC name of (2S)-N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-2-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide (CID 68650541) is (2S)-N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-2-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for (2S)-N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-2-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for (2S)-N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-2-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide is CSc1nc(N)nc(NC(=O)[C@H](C)Nc2cc(OCCN(C)C)cc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of (2S)-N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-2-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide?
The InChIKey is MUNMGFXQNKMNRQ-NSHDSACASA-N. The full InChI is InChI=1S/C20H24F3N7O2S/c1-11(17(31)27-16-15(10-24)18(33-4)29-19(25)28-16)26-13-7-12(20(21,22)23)8-14(9-13)32-6-5-30(2)3/h7-9,11,26H,5-6H2,1-4H3,(H3,25,27,28,29,31)/t11-/m0/s1.
What are the key properties of (2S)-N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-2-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide?
(2S)-N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-2-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide has a molecular weight of 483.52 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-2-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 68650541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).