(2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide

C19H22F3N7OS — CID 66861211

IUPAC(2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
SMILESCSc1nc(N)nc([C@@](N)(CCCCN)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C19H22F3N7OS/c1-31-15-13(10-24)14(28-17(25)29-15)18(26,7-2-3-8-23)16(30)27-12-6-4-5-11(9-12)19(20,21)22/h4-6,9H,2-3,7-8,23,26H2,1H3,(H,27,30)(H2,25,28,29)/t18-/m0/s1
InChIKeyWPFXYBZPSDGMQE-SFHVURJKSA-N
MW453.49 g/mol
LogP2.59
Rot. Bonds8

About (2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide

(2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide (PubChem CID 66861211) has the molecular formula C19H22F3N7OS and a molecular weight of 453.49 g/mol. Its IUPAC name is (2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
PubChem CID66861211
Molecular FormulaC19H22F3N7OS
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC Name(2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
SMILESCSc1nc(N)nc([C@@](N)(CCCCN)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C19H22F3N7OS/c1-31-15-13(10-24)14(28-17(25)29-15)18(26,7-2-3-8-23)16(30)27-12-6-4-5-11(9-12)19(20,21)22/h4-6,9H,2-3,7-8,23,26H2,1H3,(H,27,30)(H2,25,28,29)/t18-/m0/s1
InChIKeyWPFXYBZPSDGMQE-SFHVURJKSA-N
XLogP2.59
TPSA156.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide with MolForge

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Related Compounds

(2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane
CID 160628786
(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964550
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
(2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide
CID 66859667
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(fluoromethyl)phenyl]acetamide
CID 70841450
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane
CID 143041871
(2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide
CID 68650656
2-amino-4-[[(3S)-2,8-dioxo-1-[3-(trifluoromethyl)phenyl]nonan-3-yl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 58119090
1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]-1-methylurea
CID 70804039
1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea
CID 70804076
(2S)-2-[(2-amino-5-cyano-6-methoxypyrimidin-4-yl)amino]-3-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964639

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide (CID 66861211) is (2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide is CSc1nc(N)nc([C@@](N)(CCCCN)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of (2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide?
The InChIKey is WPFXYBZPSDGMQE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22F3N7OS/c1-31-15-13(10-24)14(28-17(25)29-15)18(26,7-2-3-8-23)16(30)27-12-6-4-5-11(9-12)19(20,21)22/h4-6,9H,2-3,7-8,23,26H2,1H3,(H,27,30)(H2,25,28,29)/t18-/m0/s1.
What are the key properties of (2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide?
(2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide has a molecular weight of 453.49 g/mol, XLogP of 2.59, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide is sourced from PubChem (CID 66861211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).