(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide

C47H41F6N17O10 — CID 158297860

IUPAC(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESCC(=O)CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O.CC(=O)CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C24H21F3N8O5.C23H20F3N9O5/c1-12(36)7-15(37)10-34-21(39)18-19(33(3)23(34)40)30-11-35(18)13(2)20(38)32-17-6-4-5-16(31-17)14-8-28-22(29-9-14)24(25,26)27;1-11(36)4-14(37)9-34-20(39)17-18(33(3)22(34)40)30-10-35(17)12(2)19(38)32-16-8-27-7-15(31-16)13-5-28-21(29-6-13)23(24,25)26/h4-6,8-9,11,13H,7,10H2,1-3H3,(H,31,32,38);5-8,10,12H,4,9H2,1-3H3,(H,31,32,38)/t13-;12-/m00/s1
InChIKeyGMDBOZPEXPEBLF-IMECTCCJSA-N
MW1117.94 g/mol
LogP2.43
Rot. Bonds16

About (2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide

(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 158297860) has the molecular formula C47H41F6N17O10 and a molecular weight of 1117.94 g/mol. Its IUPAC name is (2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
PubChem CID158297860
Molecular FormulaC47H41F6N17O10
Molecular Weight1117.94 g/mol
Exact Mass1117.31
IUPAC Name(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESCC(=O)CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O.CC(=O)CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C24H21F3N8O5.C23H20F3N9O5/c1-12(36)7-15(37)10-34-21(39)18-19(33(3)23(34)40)30-11-35(18)13(2)20(38)32-17-6-4-5-16(31-17)14-8-28-22(29-9-14)24(25,26)27;1-11(36)4-14(37)9-34-20(39)17-18(33(3)22(34)40)30-10-35(17)12(2)19(38)32-16-8-27-7-15(31-16)13-5-28-21(29-6-13)23(24,25)26/h4-6,8-9,11,13H,7,10H2,1-3H3,(H,31,32,38);5-8,10,12H,4,9H2,1-3H3,(H,31,32,38)/t13-;12-/m00/s1
InChIKeyGMDBOZPEXPEBLF-IMECTCCJSA-N
XLogP2.43
TPSA340.35 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.94
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide with MolForge

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Related Compounds

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
(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
1-[(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 56834891
US9718828, Example, 336
CID 71226108
5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]pyridine-2-carboxamide
CID 90283603
Imidazo[1,2-a]pyridin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098988
(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 139269297
(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide
CID 139269300
(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-oxopropyl)-4,5-dihydropurin-7-yl]propanamide
CID 139269317
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
CID 139269462
2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide
CID 139269465
2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
CID 139269468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 158297860) is (2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-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-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is CC(=O)CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O.CC(=O)CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O.
What is the InChIKey of (2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The InChIKey is GMDBOZPEXPEBLF-IMECTCCJSA-N. The full InChI is InChI=1S/C24H21F3N8O5.C23H20F3N9O5/c1-12(36)7-15(37)10-34-21(39)18-19(33(3)23(34)40)30-11-35(18)13(2)20(38)32-17-6-4-5-16(31-17)14-8-28-22(29-9-14)24(25,26)27;1-11(36)4-14(37)9-34-20(39)17-18(33(3)22(34)40)30-10-35(17)12(2)19(38)32-16-8-27-7-15(31-16)13-5-28-21(29-6-13)23(24,25)26/h4-6,8-9,11,13H,7,10H2,1-3H3,(H,31,32,38);5-8,10,12H,4,9H2,1-3H3,(H,31,32,38)/t13-;12-/m00/s1.
What are the key properties of (2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 1117.94 g/mol, XLogP of 2.43, 16 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 158297860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).