(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

C32H30F6N12O4S — CID 159043019

IUPAC(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
SMILESCOc1nc(N)nc(N[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N.C[C@H](Nc1nc(N)nc(S(C)=O)c1C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N6O2S.C16H15F3N6O2/c1-8(13(26)23-10-5-3-4-9(6-10)16(17,18)19)22-12-11(7-20)14(28(2)27)25-15(21)24-12;1-8(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);3-6,8H,1-2H3,(H,23,26)(H3,21,22,24,25)/t8-,28?;8-/m00/s1
InChIKeyJWHQAORJTMTPMM-AXELCGRCSA-N
MW792.73 g/mol
LogP4.52
Rot. Bonds10

About (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

(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 (PubChem CID 159043019) has the molecular formula C32H30F6N12O4S and a molecular weight of 792.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159043019
Molecular FormulaC32H30F6N12O4S
Molecular Weight792.73 g/mol
Exact Mass792.21
IUPAC Name(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
SMILESCOc1nc(N)nc(N[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N.C[C@H](Nc1nc(N)nc(S(C)=O)c1C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N6O2S.C16H15F3N6O2/c1-8(13(26)23-10-5-3-4-9(6-10)16(17,18)19)22-12-11(7-20)14(28(2)27)25-15(21)24-12;1-8(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);3-6,8H,1-2H3,(H,23,26)(H3,21,22,24,25)/t8-,28?;8-/m00/s1
InChIKeyJWHQAORJTMTPMM-AXELCGRCSA-N
XLogP4.52
TPSA259.74 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.73
LogP ≤ 54.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964550
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-methoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964619
(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-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide
CID 70804012
[(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate
CID 68650096
(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)-methylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964642
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide
CID 58964623
(2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane
CID 160628786
(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-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide
CID 163789486

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1nc(N)nc(N[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N.C[C@H](Nc1nc(N)nc(S(C)=O)c1C#N)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is JWHQAORJTMTPMM-AXELCGRCSA-N. The full InChI is InChI=1S/C16H15F3N6O2S.C16H15F3N6O2/c1-8(13(26)23-10-5-3-4-9(6-10)16(17,18)19)22-12-11(7-20)14(28(2)27)25-15(21)24-12;1-8(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);3-6,8H,1-2H3,(H,23,26)(H3,21,22,24,25)/t8-,28?;8-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 792.73 g/mol, XLogP of 4.52, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159043019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).