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

C16H15F3N6O2S — CID 90966172

IUPAC(2S)-2-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide
SMILESC[C@@H](C(N)=O)N(c1cccc(C(F)(F)F)c1)c1nc(N)nc(S(C)=O)c1C#N
InChIInChI=1S/C16H15F3N6O2S/c1-8(12(21)26)25(10-5-3-4-9(6-10)16(17,18)19)13-11(7-20)14(28(2)27)24-15(22)23-13/h3-6,8H,1-2H3,(H2,21,26)(H2,22,23,24)/t8-,28?/m0/s1
InChIKeyOMEQPOBMAWXIAL-DHYAIILCSA-N
MW412.40 g/mol
LogP1.70
Rot. Bonds5

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

(2S)-2-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide (PubChem CID 90966172) has the molecular formula C16H15F3N6O2S and a molecular weight of 412.40 g/mol. Its IUPAC name is (2S)-2-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-2-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide
PubChem CID90966172
Molecular FormulaC16H15F3N6O2S
Molecular Weight412.40 g/mol
Exact Mass412.09
IUPAC Name(2S)-2-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide
SMILESC[C@@H](C(N)=O)N(c1cccc(C(F)(F)F)c1)c1nc(N)nc(S(C)=O)c1C#N
InChIInChI=1S/C16H15F3N6O2S/c1-8(12(21)26)25(10-5-3-4-9(6-10)16(17,18)19)13-11(7-20)14(28(2)27)24-15(22)23-13/h3-6,8H,1-2H3,(H2,21,26)(H2,22,23,24)/t8-,28?/m0/s1
InChIKeyOMEQPOBMAWXIAL-DHYAIILCSA-N
XLogP1.70
TPSA138.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide
CID 136602017
(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide
CID 91333584
(2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide
CID 68650656
(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
(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide
CID 91562176
(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide
CID 90773136
(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide
CID 91159361
(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide
CID 90769136
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964642
(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964550
(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid
CID 100520412
(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-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide?
The IUPAC name of (2S)-2-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide (CID 90966172) is (2S)-2-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for (2S)-2-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for (2S)-2-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide is C[C@@H](C(N)=O)N(c1cccc(C(F)(F)F)c1)c1nc(N)nc(S(C)=O)c1C#N.
What is the InChIKey of (2S)-2-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide?
The InChIKey is OMEQPOBMAWXIAL-DHYAIILCSA-N. The full InChI is InChI=1S/C16H15F3N6O2S/c1-8(12(21)26)25(10-5-3-4-9(6-10)16(17,18)19)13-11(7-20)14(28(2)27)24-15(22)23-13/h3-6,8H,1-2H3,(H2,21,26)(H2,22,23,24)/t8-,28?/m0/s1.
What are the key properties of (2S)-2-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide?
(2S)-2-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide has a molecular weight of 412.40 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 90966172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).