(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide

C16H14F3IN6OS — CID 163789486

About (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide

(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 163789486) has the molecular formula C16H14F3IN6OS and a molecular weight of 522.29 g/mol. Its IUPAC name is (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 163789486
• Molecular Formula: C16H14F3IN6OS
• Molecular Weight: 522.29 g/mol
• Exact Mass: 521.99
• IUPAC Name: (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide
• SMILES: CSc1nc(N)nc(N[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2I)c1C#N
• InChI: InChI=1S/C16H14F3IN6OS/c1-7(23-12-9(6-21)14(28-2)26-15(22)25-12)13(27)24-11-5-8(16(17,18)19)3-4-10(11)20/h3-5,7H,1-2H3,(H,24,27)(H3,22,23,25,26)/t7-/m0/s1
• InChIKey: MVKOQNWTRLOQLG-ZETCQYMHSA-N
• XLogP: 3.71
• TPSA: 116.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.29
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide (CID 163789486) is (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide is CSc1nc(N)nc(N[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2I)c1C#N.

What is the InChIKey of (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide?

The InChIKey is MVKOQNWTRLOQLG-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H14F3IN6OS/c1-7(23-12-9(6-21)14(28-2)26-15(22)25-12)13(27)24-11-5-8(16(17,18)19)3-4-10(11)20/h3-5,7H,1-2H3,(H,24,27)(H3,22,23,25,26)/t7-/m0/s1.

What are the key properties of (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide?

(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 522.29 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 163789486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).