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

C17H17F3N6O3 — CID 91333584

IUPAC(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide
SMILESCCOc1nc(N)nc(N(c2cccc(C(F)(F)F)c2)[C@@H](CO)C(N)=O)c1C#N
InChIInChI=1S/C17H17F3N6O3/c1-2-29-15-11(7-21)14(24-16(23)25-15)26(12(8-27)13(22)28)10-5-3-4-9(6-10)17(18,19)20/h3-6,12,27H,2,8H2,1H3,(H2,22,28)(H2,23,24,25)/t12-/m0/s1
InChIKeyXRHMSOADFVJLEJ-LBPRGKRZSA-N
MW410.36 g/mol
LogP1.33
Rot. Bonds7

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

(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide (PubChem CID 91333584) has the molecular formula C17H17F3N6O3 and a molecular weight of 410.36 g/mol. Its IUPAC name is (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide
PubChem CID91333584
Molecular FormulaC17H17F3N6O3
Molecular Weight410.36 g/mol
Exact Mass410.13
IUPAC Name(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide
SMILESCCOc1nc(N)nc(N(c2cccc(C(F)(F)F)c2)[C@@H](CO)C(N)=O)c1C#N
InChIInChI=1S/C17H17F3N6O3/c1-2-29-15-11(7-21)14(24-16(23)25-15)26(12(8-27)13(22)28)10-5-3-4-9(6-10)17(18,19)20/h3-6,12,27H,2,8H2,1H3,(H2,22,28)(H2,23,24,25)/t12-/m0/s1
InChIKeyXRHMSOADFVJLEJ-LBPRGKRZSA-N
XLogP1.33
TPSA151.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(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-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)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide
CID 68650656
(2S)-2-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide
CID 90966172
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964624
(2-amino-5-cyano-6-ethoxypyrimidin-4-yl) (4S)-4-amino-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoate
CID 68650169
(2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide
CID 136602017
2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane
CID 158921078
N-(4-amino-5-cyano-6-ethoxy-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 11653462
(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 58119148
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-methoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964619

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide?
The IUPAC name of (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide (CID 91333584) is (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide.
What is the SMILES notation for (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide?
The canonical SMILES for (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide is CCOc1nc(N)nc(N(c2cccc(C(F)(F)F)c2)[C@@H](CO)C(N)=O)c1C#N.
What is the InChIKey of (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide?
The InChIKey is XRHMSOADFVJLEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17F3N6O3/c1-2-29-15-11(7-21)14(24-16(23)25-15)26(12(8-27)13(22)28)10-5-3-4-9(6-10)17(18,19)20/h3-6,12,27H,2,8H2,1H3,(H2,22,28)(H2,23,24,25)/t12-/m0/s1.
What are the key properties of (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide?
(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide has a molecular weight of 410.36 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide is sourced from PubChem (CID 91333584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).