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

C17H17F3N6O3 — CID 58964624

IUPAC(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCCOc1nc(N)nc(N[C@@H](CO)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C17H17F3N6O3/c1-2-29-15-11(7-21)13(25-16(22)26-15)24-12(8-27)14(28)23-10-5-3-4-9(6-10)17(18,19)20/h3-6,12,27H,2,8H2,1H3,(H,23,28)(H3,22,24,25,26)/t12-/m0/s1
InChIKeyJGLYHOMHJMZUOC-LBPRGKRZSA-N
MW410.36 g/mol
LogP1.76
Rot. Bonds7

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

(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 58964624) has the molecular formula C17H17F3N6O3 and a molecular weight of 410.36 g/mol. Its IUPAC name is (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID58964624
Molecular FormulaC17H17F3N6O3
Molecular Weight410.36 g/mol
Exact Mass410.13
IUPAC Name(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCCOc1nc(N)nc(N[C@@H](CO)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C17H17F3N6O3/c1-2-29-15-11(7-21)13(25-16(22)26-15)24-12(8-27)14(28)23-10-5-3-4-9(6-10)17(18,19)20/h3-6,12,27H,2,8H2,1H3,(H,23,28)(H3,22,24,25,26)/t12-/m0/s1
InChIKeyJGLYHOMHJMZUOC-LBPRGKRZSA-N
XLogP1.76
TPSA146.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-methoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964619
[(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-methoxypyrimidin-4-yl)amino]-3-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964639
(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)-methylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964642
(2-amino-5-cyano-6-ethoxypyrimidin-4-yl) (4S)-4-amino-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoate
CID 68650169
(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]-N-[3-(fluoromethyl)phenyl]propanamide
CID 70804012
2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane
CID 158921078
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide
CID 70804057
(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
(2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane
CID 160628786

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide (CID 58964624) is (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide is CCOc1nc(N)nc(N[C@@H](CO)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is JGLYHOMHJMZUOC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17F3N6O3/c1-2-29-15-11(7-21)13(25-16(22)26-15)24-12(8-27)14(28)23-10-5-3-4-9(6-10)17(18,19)20/h3-6,12,27H,2,8H2,1H3,(H,23,28)(H3,22,24,25,26)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 410.36 g/mol, XLogP of 1.76, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 58964624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).