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

C16H15F3N6OS — CID 58964550

IUPAC(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCSc1nc(N)nc(N[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C16H15F3N6OS/c1-8(22-12-11(7-20)14(27-2)25-15(21)24-12)13(26)23-10-5-3-4-9(6-10)16(17,18)19/h3-6,8H,1-2H3,(H,23,26)(H3,21,22,24,25)/t8-/m0/s1
InChIKeyMAYQQVZTZPQKDS-QMMMGPOBSA-N
MW396.40 g/mol
LogP3.11
Rot. Bonds5

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

(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 58964550) has the molecular formula C16H15F3N6OS and a molecular weight of 396.40 g/mol. Its IUPAC name is (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID58964550
Molecular FormulaC16H15F3N6OS
Molecular Weight396.40 g/mol
Exact Mass396.10
IUPAC Name(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCSc1nc(N)nc(N[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C16H15F3N6OS/c1-8(22-12-11(7-20)14(27-2)25-15(21)24-12)13(26)23-10-5-3-4-9(6-10)16(17,18)19/h3-6,8H,1-2H3,(H,23,26)(H3,21,22,24,25)/t8-/m0/s1
InChIKeyMAYQQVZTZPQKDS-QMMMGPOBSA-N
XLogP3.11
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide 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-[2-iodo-5-(trifluoromethyl)phenyl]propanamide
CID 163789486
(2S)-2-[(2-amino-5-cyano-6-methoxypyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide;(2S)-2-[(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 159043019
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
(2S)-N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-2-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide
CID 68650541
(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
(2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 66861211
2-amino-4-[[(3S)-2,8-dioxo-1-[3-(trifluoromethyl)phenyl]nonan-3-yl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 58119090
[(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-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide
CID 70804012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 58964550) is (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide is CSc1nc(N)nc(N[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is MAYQQVZTZPQKDS-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H15F3N6OS/c1-8(22-12-11(7-20)14(27-2)25-15(21)24-12)13(26)23-10-5-3-4-9(6-10)16(17,18)19/h3-6,8H,1-2H3,(H,23,26)(H3,21,22,24,25)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 396.40 g/mol, XLogP of 3.11, 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-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 58964550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).