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

C16H14F3IN6OS — CID 163789486

IUPAC(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide
SMILESCSc1nc(N)nc(N[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2I)c1C#N
InChIInChI=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
InChIKeyMVKOQNWTRLOQLG-ZETCQYMHSA-N
MW522.29 g/mol
LogP3.71
Rot. Bonds5

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 CID163789486
Molecular FormulaC16H14F3IN6OS
Molecular Weight522.29 g/mol
Exact Mass521.99
IUPAC Name(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide
SMILESCSc1nc(N)nc(N[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2I)c1C#N
InChIInChI=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
InChIKeyMVKOQNWTRLOQLG-ZETCQYMHSA-N
XLogP3.71
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.29
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).