(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide

C140H132F7N57O21 — CID 158905361

IUPAC(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cncc(-c3cnc(C(F)(F)F)c(C)c3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(C)c(C)c3)n2)n(C)c1=O.CC(C(=O)Nc1ccnc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C.Cc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C)c(F)c4)n3)n(C)c2=O)n1.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CCC[C@@H]4C)nc3)n2)n(C)c1=O.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CCC[C@@H]4C)nc3)n2)n(C)c1=O
InChIInChI=1S/C24H19F3N10O3.2C24H25N11O3.C23H20FN9O4.C23H24N8O4.C22H19F3N8O4/c1-13(20(38)34-16-6-8-29-18(33-16)14-9-30-22(31-10-14)24(25,26)27)37-12-32-19-17(37)21(39)36(23(40)35(19)2)11-15-5-3-4-7-28-15;2*1-14-6-5-9-33(14)23-27-10-16(11-28-23)19-26-8-7-17(30-19)31-21(36)15(2)34-13-29-20-18(34)22(37)35(12-25-3)24(38)32(20)4;1-12-15(24)7-14(8-25-12)16-5-4-6-17(28-16)29-18(34)9-32-11-26-21-20(32)22(35)33(23(36)31(21)3)10-19-27-13(2)30-37-19;1-12-6-16(7-25-14(12)3)17-8-24-9-18(27-17)28-21(33)15(4)31-11-26-20-19(31)22(34)30(10-13(2)32)23(35)29(20)5;1-11-4-13(5-27-18(11)22(23,24)25)14-6-26-7-15(29-14)30-16(35)9-32-10-28-19-17(32)20(36)33(8-12(2)34)21(37)31(19)3/h3-10,12-13H,11H2,1-2H3,(H,29,33,34,38);2*7-8,10-11,13-15H,5-6,9,12H2,1-2,4H3,(H,26,30,31,36);4-8,11H,9-10H2,1-3H3,(H,28,29,34);6-9,11,15H,10H2,1-5H3,(H,27,28,33);4-7,10H,8-9H2,1-3H3,(H,29,30,35)/t;2*14-,15-;;15-;/m.00.0./s1
InChIKeyJFYZTRJEMFHPQJ-DLCFCXDQSA-N
MW3081.96 g/mol
LogP7.86
Rot. Bonds36

About (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide

(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide (PubChem CID 158905361) has the molecular formula C140H132F7N57O21 and a molecular weight of 3081.96 g/mol. Its IUPAC name is (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide
PubChem CID158905361
Molecular FormulaC140H132F7N57O21
Molecular Weight3081.96 g/mol
Exact Mass3080.09
IUPAC Name(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cncc(-c3cnc(C(F)(F)F)c(C)c3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(C)c(C)c3)n2)n(C)c1=O.CC(C(=O)Nc1ccnc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C.Cc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C)c(F)c4)n3)n(C)c2=O)n1.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CCC[C@@H]4C)nc3)n2)n(C)c1=O.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CCC[C@@H]4C)nc3)n2)n(C)c1=O
InChIInChI=1S/C24H19F3N10O3.2C24H25N11O3.C23H20FN9O4.C23H24N8O4.C22H19F3N8O4/c1-13(20(38)34-16-6-8-29-18(33-16)14-9-30-22(31-10-14)24(25,26)27)37-12-32-19-17(37)21(39)36(23(40)35(19)2)11-15-5-3-4-7-28-15;2*1-14-6-5-9-33(14)23-27-10-16(11-28-23)19-26-8-7-17(30-19)31-21(36)15(2)34-13-29-20-18(34)22(37)35(12-25-3)24(38)32(20)4;1-12-15(24)7-14(8-25-12)16-5-4-6-17(28-16)29-18(34)9-32-11-26-21-20(32)22(35)33(23(36)31(21)3)10-19-27-13(2)30-37-19;1-12-6-16(7-25-14(12)3)17-8-24-9-18(27-17)28-21(33)15(4)31-11-26-20-19(31)22(34)30(10-13(2)32)23(35)29(20)5;1-11-4-13(5-27-18(11)22(23,24)25)14-6-26-7-15(29-14)30-16(35)9-32-10-28-19-17(32)20(36)33(8-12(2)34)21(37)31(19)3/h3-10,12-13H,11H2,1-2H3,(H,29,33,34,38);2*7-8,10-11,13-15H,5-6,9,12H2,1-2,4H3,(H,26,30,31,36);4-8,11H,9-10H2,1-3H3,(H,28,29,34);6-9,11,15H,10H2,1-5H3,(H,27,28,33);4-7,10H,8-9H2,1-3H3,(H,29,30,35)/t;2*14-,15-;;15-;/m.00.0./s1
InChIKeyJFYZTRJEMFHPQJ-DLCFCXDQSA-N
XLogP7.86
TPSA904.47 Ų
H-Bond Donors6
H-Bond Acceptors70
Rotatable Bonds36
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003081.96
LogP ≤ 57.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1070

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide with MolForge

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Related Compounds

2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 118961432
6-(2,6-dioxopiperidin-3-yl)-3-methylpyrrolo[3,4-b]pyrazine-5,7-dione;6-(2,6-dioxopiperidin-3-yl)-3-methylpyrrolo[3,4-b]pyridine-5,7-dione;3-(4-fluoro-3-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;3-(3-methyl-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-yl)piperidine-2,6-dione;3-(3-methyl-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl)piperidine-2,6-dione;3-(3-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;3-(3-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;3-(2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione
CID 167676231
(S)-2-(3-Methyl-1-((3-methyl-1,2,4-oxadiazol-5-yl)methyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-(2-(trifluoromethyl)pyrimidin-5-yl)pyridin-2-yl)propanamide
CID 118961431
2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]acetamide
CID 118960998
(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyridin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide
CID 118961010
N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide
CID 118961064
(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyridin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
CID 118961066
(2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]propanamide
CID 118961075
(2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]propanamide
CID 118961101
2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide
CID 118961103
(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]propanamide
CID 118961142
(2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]propanamide
CID 118961172

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide?
The IUPAC name of (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide (CID 158905361) is (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide?
The canonical SMILES for (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide is CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cncc(-c3cnc(C(F)(F)F)c(C)c3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(C)c(C)c3)n2)n(C)c1=O.CC(C(=O)Nc1ccnc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C.Cc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C)c(F)c4)n3)n(C)c2=O)n1.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CCC[C@@H]4C)nc3)n2)n(C)c1=O.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CCC[C@@H]4C)nc3)n2)n(C)c1=O.
What is the InChIKey of (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide?
The InChIKey is JFYZTRJEMFHPQJ-DLCFCXDQSA-N. The full InChI is InChI=1S/C24H19F3N10O3.2C24H25N11O3.C23H20FN9O4.C23H24N8O4.C22H19F3N8O4/c1-13(20(38)34-16-6-8-29-18(33-16)14-9-30-22(31-10-14)24(25,26)27)37-12-32-19-17(37)21(39)36(23(40)35(19)2)11-15-5-3-4-7-28-15;2*1-14-6-5-9-33(14)23-27-10-16(11-28-23)19-26-8-7-17(30-19)31-21(36)15(2)34-13-29-20-18(34)22(37)35(12-25-3)24(38)32(20)4;1-12-15(24)7-14(8-25-12)16-5-4-6-17(28-16)29-18(34)9-32-11-26-21-20(32)22(35)33(23(36)31(21)3)10-19-27-13(2)30-37-19;1-12-6-16(7-25-14(12)3)17-8-24-9-18(27-17)28-21(33)15(4)31-11-26-20-19(31)22(34)30(10-13(2)32)23(35)29(20)5;1-11-4-13(5-27-18(11)22(23,24)25)14-6-26-7-15(29-14)30-16(35)9-32-10-28-19-17(32)20(36)33(8-12(2)34)21(37)31(19)3/h3-10,12-13H,11H2,1-2H3,(H,29,33,34,38);2*7-8,10-11,13-15H,5-6,9,12H2,1-2,4H3,(H,26,30,31,36);4-8,11H,9-10H2,1-3H3,(H,28,29,34);6-9,11,15H,10H2,1-5H3,(H,27,28,33);4-7,10H,8-9H2,1-3H3,(H,29,30,35)/t;2*14-,15-;;15-;/m.00.0./s1.
What are the key properties of (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide?
(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide has a molecular weight of 3081.96 g/mol, XLogP of 7.86, 36 rotatable bonds, 6 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 158905361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).