(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide

C41H35F6N19O8 — CID 158012611

IUPAC(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(CC(N)=O)c(=O)n2C.C[C@@H](C(=O)Nc1cncc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(CC(N)=O)c(=O)n2C
InChIInChI=1S/C21H18F3N9O4.C20H17F3N10O4/c1-10(33-9-28-16-15(33)18(36)32(8-13(25)34)20(37)31(16)2)17(35)30-14-5-3-4-12(29-14)11-6-26-19(27-7-11)21(22,23)24;1-9(33-8-28-15-14(33)17(36)32(7-12(24)34)19(37)31(15)2)16(35)30-13-6-25-5-11(29-13)10-3-26-18(27-4-10)20(21,22)23/h3-7,9-10H,8H2,1-2H3,(H2,25,34)(H,29,30,35);3-6,8-9H,7H2,1-2H3,(H2,24,34)(H,29,30,35)/t10-;9-/m00/s1
InChIKeyFFBQAOBFAFDZJD-CORIKADDSA-N
MW1035.84 g/mol
LogP0.30
Rot. Bonds12

About (2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide

(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 158012611) has the molecular formula C41H35F6N19O8 and a molecular weight of 1035.84 g/mol. Its IUPAC name is (2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
PubChem CID158012611
Molecular FormulaC41H35F6N19O8
Molecular Weight1035.84 g/mol
Exact Mass1035.28
IUPAC Name(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(CC(N)=O)c(=O)n2C.C[C@@H](C(=O)Nc1cncc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(CC(N)=O)c(=O)n2C
InChIInChI=1S/C21H18F3N9O4.C20H17F3N10O4/c1-10(33-9-28-16-15(33)18(36)32(8-13(25)34)20(37)31(16)2)17(35)30-14-5-3-4-12(29-14)11-6-26-19(27-7-11)21(22,23)24;1-9(33-8-28-15-14(33)17(36)32(7-12(24)34)19(37)31(15)2)16(35)30-13-6-25-5-11(29-13)10-3-26-18(27-4-10)20(21,22)23/h3-7,9-10H,8H2,1-2H3,(H2,25,34)(H,29,30,35);3-6,8-9H,7H2,1-2H3,(H2,24,34)(H,29,30,35)/t10-;9-/m00/s1
InChIKeyFFBQAOBFAFDZJD-CORIKADDSA-N
XLogP0.30
TPSA358.25 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.84
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze (2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]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

N-(6-fluoro-2-pyridinyl)-6-pyridin-2-ylimidazo[1,2-a]pyridine-2-carboxamide
CID 67140847
6-[3-(2,2-Difluoroethyl)-5-(6-methylpyridin-2-yl)imidazol-4-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 135223028
(R)-1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-2-(6-(trifluoromethyl)pyridin-3-yl)-7,8-dihydro-1H-imidazo[2,1-b]purin-4(5H)-one
CID 53357190
N-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]pyrazine-2-carboxamide
CID 57394933
9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
CID 68070485
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-5-((dimethylamino)methyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 117870140
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]purine-2,6-dione
CID 141750312
N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 168079772
4-[[5-[4-[4-(Trifluoromethyl)piperidin-1-yl]piperidin-1-yl]pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279823
3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazine-2-carboxamide
CID 118873231
US10202375, Example 21
CID 121280703
(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
CID 139269318

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 158012611) is (2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is C[C@@H](C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(CC(N)=O)c(=O)n2C.C[C@@H](C(=O)Nc1cncc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(CC(N)=O)c(=O)n2C.
What is the InChIKey of (2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The InChIKey is FFBQAOBFAFDZJD-CORIKADDSA-N. The full InChI is InChI=1S/C21H18F3N9O4.C20H17F3N10O4/c1-10(33-9-28-16-15(33)18(36)32(8-13(25)34)20(37)31(16)2)17(35)30-14-5-3-4-12(29-14)11-6-26-19(27-7-11)21(22,23)24;1-9(33-8-28-15-14(33)17(36)32(7-12(24)34)19(37)31(15)2)16(35)30-13-6-25-5-11(29-13)10-3-26-18(27-4-10)20(21,22)23/h3-7,9-10H,8H2,1-2H3,(H2,25,34)(H,29,30,35);3-6,8-9H,7H2,1-2H3,(H2,24,34)(H,29,30,35)/t10-;9-/m00/s1.
What are the key properties of (2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 1035.84 g/mol, XLogP of 0.30, 12 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 158012611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).