(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide

C153H144F10N50O23 — CID 161188975

IUPAC(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.Cc1cc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(Cc3ccon3)c(=O)n4C)n2)cnc1C(C)(F)F.Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)on1.Cc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4cnc(C)c(C(F)(F)F)c4)n3)n(C)c2=O)n1.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O
InChIInChI=1S/C27H28N8O4.C26H24F2N8O4.C25H22F3N9O4.C25H24F3N7O4.C25H22F2N8O4.C25H24N10O3/c1-15(36)11-34-26(38)23-24(32(3)27(34)39)29-14-35(23)16(2)25(37)31-21-6-4-5-20(30-21)17-7-8-22(28-10-17)33-12-18-9-19(18)13-33;1-14-8-16(10-29-22(14)26(3,27)28)18-6-5-7-19(31-18)32-20(37)12-35-13-30-23-21(35)24(38)36(25(39)34(23)4)11-17-9-15(2)33-40-17;1-12-16(25(26,27)28)8-15(9-29-12)17-6-5-7-18(32-17)33-22(38)13(2)37-11-30-21-20(37)23(39)36(24(40)35(21)4)10-19-31-14(3)34-41-19;1-5-16(36)11-34-23(38)20-21(33(4)24(34)39)30-12-35(20)14(3)22(37)32-19-8-6-7-18(31-19)15-9-17(25(26,27)28)13(2)29-10-15;1-14-9-15(10-28-21(14)25(2,26)27)17-5-4-6-18(30-17)31-19(36)12-34-13-29-22-20(34)23(37)35(24(38)33(22)3)11-16-7-8-39-32-16;1-14(34-13-29-22-21(34)24(37)35(12-26-2)25(38)32(22)3)23(36)31-19-9-27-8-18(30-19)15-4-5-20(28-7-15)33-10-16-6-17(16)11-33/h4-8,10,14,16,18-19H,9,11-13H2,1-3H3,(H,30,31,37);5-10,13H,11-12H2,1-4H3,(H,31,32,37);5-9,11,13H,10H2,1-4H3,(H,32,33,38);6-10,12,14H,5,11H2,1-4H3,(H,31,32,37);4-10,13H,11-12H2,1-3H3,(H,30,31,36);4-5,7-9,13-14,16-17H,6,10-12H2,1,3H3,(H,30,31,36)/t16-,18?,19?;;13-;14-;;14-,16?,17?/m0.00.0/s1
InChIKeyUTLQTRLJCATYFE-HSMJYVHQSA-N
MW3241.14 g/mol
LogP13.57
Rot. Bonds40

About (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide

(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (PubChem CID 161188975) has the molecular formula C153H144F10N50O23 and a molecular weight of 3241.14 g/mol. Its IUPAC name is (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
PubChem CID161188975
Molecular FormulaC153H144F10N50O23
Molecular Weight3241.14 g/mol
Exact Mass3239.15
IUPAC Name(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.Cc1cc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(Cc3ccon3)c(=O)n4C)n2)cnc1C(C)(F)F.Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)on1.Cc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4cnc(C)c(C(F)(F)F)c4)n3)n(C)c2=O)n1.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O
InChIInChI=1S/C27H28N8O4.C26H24F2N8O4.C25H22F3N9O4.C25H24F3N7O4.C25H22F2N8O4.C25H24N10O3/c1-15(36)11-34-26(38)23-24(32(3)27(34)39)29-14-35(23)16(2)25(37)31-21-6-4-5-20(30-21)17-7-8-22(28-10-17)33-12-18-9-19(18)13-33;1-14-8-16(10-29-22(14)26(3,27)28)18-6-5-7-19(31-18)32-20(37)12-35-13-30-23-21(35)24(38)36(25(39)34(23)4)11-17-9-15(2)33-40-17;1-12-16(25(26,27)28)8-15(9-29-12)17-6-5-7-18(32-17)33-22(38)13(2)37-11-30-21-20(37)23(39)36(24(40)35(21)4)10-19-31-14(3)34-41-19;1-5-16(36)11-34-23(38)20-21(33(4)24(34)39)30-12-35(20)14(3)22(37)32-19-8-6-7-18(31-19)15-9-17(25(26,27)28)13(2)29-10-15;1-14-9-15(10-28-21(14)25(2,26)27)17-5-4-6-18(30-17)31-19(36)12-34-13-29-22-20(34)23(37)35(24(38)33(22)3)11-16-7-8-39-32-16;1-14(34-13-29-22-21(34)24(37)35(12-26-2)25(38)32(22)3)23(36)31-19-9-27-8-18(30-19)15-4-5-20(28-7-15)33-10-16-6-17(16)11-33/h4-8,10,14,16,18-19H,9,11-13H2,1-3H3,(H,30,31,37);5-10,13H,11-12H2,1-4H3,(H,31,32,37);5-9,11,13H,10H2,1-4H3,(H,32,33,38);6-10,12,14H,5,11H2,1-4H3,(H,31,32,37);4-10,13H,11-12H2,1-3H3,(H,30,31,36);4-5,7-9,13-14,16-17H,6,10-12H2,1,3H3,(H,30,31,36)/t16-,18?,19?;;13-;14-;;14-,16?,17?/m0.00.0/s1
InChIKeyUTLQTRLJCATYFE-HSMJYVHQSA-N
XLogP13.57
TPSA849.05 Ų
H-Bond Donors6
H-Bond Acceptors66
Rotatable Bonds40
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003241.14
LogP ≤ 513.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1066

Computed Properties (RDKit)

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

Analyze (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (CID 161188975) is (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.Cc1cc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(Cc3ccon3)c(=O)n4C)n2)cnc1C(C)(F)F.Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)on1.Cc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4cnc(C)c(C(F)(F)F)c4)n3)n(C)c2=O)n1.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O.
What is the InChIKey of (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The InChIKey is UTLQTRLJCATYFE-HSMJYVHQSA-N. The full InChI is InChI=1S/C27H28N8O4.C26H24F2N8O4.C25H22F3N9O4.C25H24F3N7O4.C25H22F2N8O4.C25H24N10O3/c1-15(36)11-34-26(38)23-24(32(3)27(34)39)29-14-35(23)16(2)25(37)31-21-6-4-5-20(30-21)17-7-8-22(28-10-17)33-12-18-9-19(18)13-33;1-14-8-16(10-29-22(14)26(3,27)28)18-6-5-7-19(31-18)32-20(37)12-35-13-30-23-21(35)24(38)36(25(39)34(23)4)11-17-9-15(2)33-40-17;1-12-16(25(26,27)28)8-15(9-29-12)17-6-5-7-18(32-17)33-22(38)13(2)37-11-30-21-20(37)23(39)36(24(40)35(21)4)10-19-31-14(3)34-41-19;1-5-16(36)11-34-23(38)20-21(33(4)24(34)39)30-12-35(20)14(3)22(37)32-19-8-6-7-18(31-19)15-9-17(25(26,27)28)13(2)29-10-15;1-14-9-15(10-28-21(14)25(2,26)27)17-5-4-6-18(30-17)31-19(36)12-34-13-29-22-20(34)23(37)35(24(38)33(22)3)11-16-7-8-39-32-16;1-14(34-13-29-22-21(34)24(37)35(12-26-2)25(38)32(22)3)23(36)31-19-9-27-8-18(30-19)15-4-5-20(28-7-15)33-10-16-6-17(16)11-33/h4-8,10,14,16,18-19H,9,11-13H2,1-3H3,(H,30,31,37);5-10,13H,11-12H2,1-4H3,(H,31,32,37);5-9,11,13H,10H2,1-4H3,(H,32,33,38);6-10,12,14H,5,11H2,1-4H3,(H,31,32,37);4-10,13H,11-12H2,1-3H3,(H,30,31,36);4-5,7-9,13-14,16-17H,6,10-12H2,1,3H3,(H,30,31,36)/t16-,18?,19?;;13-;14-;;14-,16?,17?/m0.00.0/s1.
What are the key properties of (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide has a molecular weight of 3241.14 g/mol, XLogP of 13.57, 40 rotatable bonds, 6 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 161188975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).