(2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide

C20H22F3N7O2S — CID 68650656

IUPAC(2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide
SMILESCSc1nc(N)nc(N(c2cccc(C(F)(F)F)c2)[C@@H](CCCNC(C)=O)C(N)=O)c1C#N
InChIInChI=1S/C20H22F3N7O2S/c1-11(31)27-8-4-7-15(16(25)32)30(13-6-3-5-12(9-13)20(21,22)23)17-14(10-24)18(33-2)29-19(26)28-17/h3,5-6,9,15H,4,7-8H2,1-2H3,(H2,25,32)(H,27,31)(H2,26,28,29)/t15-/m0/s1
InChIKeyJZFLOVBQWYKLCM-HNNXBMFYSA-N
MW481.50 g/mol
LogP2.58
Rot. Bonds9

About (2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide

(2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide (PubChem CID 68650656) has the molecular formula C20H22F3N7O2S and a molecular weight of 481.50 g/mol. Its IUPAC name is (2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide.

Molecular Properties

Compound Name(2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide
PubChem CID68650656
Molecular FormulaC20H22F3N7O2S
Molecular Weight481.50 g/mol
Exact Mass481.15
IUPAC Name(2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide
SMILESCSc1nc(N)nc(N(c2cccc(C(F)(F)F)c2)[C@@H](CCCNC(C)=O)C(N)=O)c1C#N
InChIInChI=1S/C20H22F3N7O2S/c1-11(31)27-8-4-7-15(16(25)32)30(13-6-3-5-12(9-13)20(21,22)23)17-14(10-24)18(33-2)29-19(26)28-17/h3,5-6,9,15H,4,7-8H2,1-2H3,(H2,25,32)(H,27,31)(H2,26,28,29)/t15-/m0/s1
InChIKeyJZFLOVBQWYKLCM-HNNXBMFYSA-N
XLogP2.58
TPSA151.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide?
The IUPAC name of (2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide (CID 68650656) is (2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide.
What is the SMILES notation for (2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide?
The canonical SMILES for (2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide is CSc1nc(N)nc(N(c2cccc(C(F)(F)F)c2)[C@@H](CCCNC(C)=O)C(N)=O)c1C#N.
What is the InChIKey of (2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide?
The InChIKey is JZFLOVBQWYKLCM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22F3N7O2S/c1-11(31)27-8-4-7-15(16(25)32)30(13-6-3-5-12(9-13)20(21,22)23)17-14(10-24)18(33-2)29-19(26)28-17/h3,5-6,9,15H,4,7-8H2,1-2H3,(H2,25,32)(H,27,31)(H2,26,28,29)/t15-/m0/s1.
What are the key properties of (2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide?
(2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide has a molecular weight of 481.50 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide is sourced from PubChem (CID 68650656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).