(2S)-5-acetamido-2-[(2-amino-5-cyano-4-sulfanylidene-1H-pyrimidin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]pentanamide

C19H20F3N7O2S — CID 143041859

IUPAC(2S)-5-acetamido-2-[(2-amino-5-cyano-4-sulfanylidene-1H-pyrimidin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]pentanamide
SMILESCC(=O)NCCC[C@H](Nc1[nH]c(N)nc(=S)c1C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N7O2S/c1-10(30)25-7-3-6-14(27-15-13(9-23)17(32)29-18(24)28-15)16(31)26-12-5-2-4-11(8-12)19(20,21)22/h2,4-5,8,14H,3,6-7H2,1H3,(H,25,30)(H,26,31)(H4,24,27,28,29,32)/t14-/m0/s1
InChIKeyTURGNGYVDFYQOT-AWEZNQCLSA-N
MW467.48 g/mol
LogP2.95
Rot. Bonds8

About (2S)-5-acetamido-2-[(2-amino-5-cyano-4-sulfanylidene-1H-pyrimidin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]pentanamide

(2S)-5-acetamido-2-[(2-amino-5-cyano-4-sulfanylidene-1H-pyrimidin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]pentanamide (PubChem CID 143041859) has the molecular formula C19H20F3N7O2S and a molecular weight of 467.48 g/mol. Its IUPAC name is (2S)-5-acetamido-2-[(2-amino-5-cyano-4-sulfanylidene-1H-pyrimidin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]pentanamide.

Molecular Properties

Compound Name(2S)-5-acetamido-2-[(2-amino-5-cyano-4-sulfanylidene-1H-pyrimidin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]pentanamide
PubChem CID143041859
Molecular FormulaC19H20F3N7O2S
Molecular Weight467.48 g/mol
Exact Mass467.14
IUPAC Name(2S)-5-acetamido-2-[(2-amino-5-cyano-4-sulfanylidene-1H-pyrimidin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]pentanamide
SMILESCC(=O)NCCC[C@H](Nc1[nH]c(N)nc(=S)c1C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N7O2S/c1-10(30)25-7-3-6-14(27-15-13(9-23)17(32)29-18(24)28-15)16(31)26-12-5-2-4-11(8-12)19(20,21)22/h2,4-5,8,14H,3,6-7H2,1H3,(H,25,30)(H,26,31)(H4,24,27,28,29,32)/t14-/m0/s1
InChIKeyTURGNGYVDFYQOT-AWEZNQCLSA-N
XLogP2.95
TPSA148.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
[(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate
CID 68650096
(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964550
(2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide
CID 66859667
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964624
(2S)-2-[(2-amino-5-cyano-6-methoxypyrimidin-4-yl)amino]-3-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964639
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-methoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964619
2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile
CID 82070684
(2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide
CID 68650656
(2-amino-5-cyano-6-ethoxypyrimidin-4-yl) (4S)-4-amino-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoate
CID 68650169
2-amino-4-[[(3S)-2,8-dioxo-1-[3-(trifluoromethyl)phenyl]nonan-3-yl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 58119090
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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-acetamido-2-[(2-amino-5-cyano-4-sulfanylidene-1H-pyrimidin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]pentanamide?
The IUPAC name of (2S)-5-acetamido-2-[(2-amino-5-cyano-4-sulfanylidene-1H-pyrimidin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]pentanamide (CID 143041859) is (2S)-5-acetamido-2-[(2-amino-5-cyano-4-sulfanylidene-1H-pyrimidin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]pentanamide.
What is the SMILES notation for (2S)-5-acetamido-2-[(2-amino-5-cyano-4-sulfanylidene-1H-pyrimidin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]pentanamide?
The canonical SMILES for (2S)-5-acetamido-2-[(2-amino-5-cyano-4-sulfanylidene-1H-pyrimidin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]pentanamide is CC(=O)NCCC[C@H](Nc1[nH]c(N)nc(=S)c1C#N)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-5-acetamido-2-[(2-amino-5-cyano-4-sulfanylidene-1H-pyrimidin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]pentanamide?
The InChIKey is TURGNGYVDFYQOT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20F3N7O2S/c1-10(30)25-7-3-6-14(27-15-13(9-23)17(32)29-18(24)28-15)16(31)26-12-5-2-4-11(8-12)19(20,21)22/h2,4-5,8,14H,3,6-7H2,1H3,(H,25,30)(H,26,31)(H4,24,27,28,29,32)/t14-/m0/s1.
What are the key properties of (2S)-5-acetamido-2-[(2-amino-5-cyano-4-sulfanylidene-1H-pyrimidin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]pentanamide?
(2S)-5-acetamido-2-[(2-amino-5-cyano-4-sulfanylidene-1H-pyrimidin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]pentanamide has a molecular weight of 467.48 g/mol, XLogP of 2.95, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-acetamido-2-[(2-amino-5-cyano-4-sulfanylidene-1H-pyrimidin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]pentanamide is sourced from PubChem (CID 143041859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).