2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

C30H25F6N11O2S3 — CID 158276206

IUPAC2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCNc1nc(N)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N.CSc1nc(N)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C15H13F3N6OS.C15H12F3N5OS2/c1-21-12-10(6-19)13(24-14(20)23-12)26-7-11(25)22-9-4-2-3-8(5-9)15(16,17)18;1-25-12-10(6-19)13(23-14(20)22-12)26-7-11(24)21-9-4-2-3-8(5-9)15(16,17)18/h2-5H,7H2,1H3,(H,22,25)(H3,20,21,23,24);2-5H,7H2,1H3,(H,21,24)(H2,20,22,23)
InChIKeyGJQFACSLGGUENU-UHFFFAOYSA-N
MW781.79 g/mol
LogP6.12
Rot. Bonds10

About 2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 158276206) has the molecular formula C30H25F6N11O2S3 and a molecular weight of 781.79 g/mol. Its IUPAC name is 2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID158276206
Molecular FormulaC30H25F6N11O2S3
Molecular Weight781.79 g/mol
Exact Mass781.13
IUPAC Name2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCNc1nc(N)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N.CSc1nc(N)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C15H13F3N6OS.C15H12F3N5OS2/c1-21-12-10(6-19)13(24-14(20)23-12)26-7-11(25)22-9-4-2-3-8(5-9)15(16,17)18;1-25-12-10(6-19)13(23-14(20)22-12)26-7-11(24)21-9-4-2-3-8(5-9)15(16,17)18/h2-5H,7H2,1H3,(H,22,25)(H3,20,21,23,24);2-5H,7H2,1H3,(H,21,24)(H2,20,22,23)
InChIKeyGJQFACSLGGUENU-UHFFFAOYSA-N
XLogP6.12
TPSA221.41 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.79
LogP ≤ 56.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(fluoromethyl)phenyl]acetamide
CID 70841450
(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964550
(2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane
CID 160628786
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide
CID 5231100
2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 11486117
(2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 66861211
2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane
CID 143041871
2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane
CID 143041864
2-[[3-cyano-6-(2-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 56689437
2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135667098
2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4175430
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 46812431

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 158276206) is 2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is CNc1nc(N)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N.CSc1nc(N)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of 2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GJQFACSLGGUENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6OS.C15H12F3N5OS2/c1-21-12-10(6-19)13(24-14(20)23-12)26-7-11(25)22-9-4-2-3-8(5-9)15(16,17)18;1-25-12-10(6-19)13(23-14(20)22-12)26-7-11(24)21-9-4-2-3-8(5-9)15(16,17)18/h2-5H,7H2,1H3,(H,22,25)(H3,20,21,23,24);2-5H,7H2,1H3,(H,21,24)(H2,20,22,23).
What are the key properties of 2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 781.79 g/mol, XLogP of 6.12, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 158276206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).