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

C151H144F10N56O24 — CID 158895733

IUPAC(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-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-1,2,4-oxadiazol-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O.Cc1nc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)no1.Cc1nc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4cnc(C)c(C(F)(F)F)c4)n3)n(C)c2=O)no1.Cc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)n1.Cc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)n1
InChIInChI=1S/C27H29N9O4.C26H27N9O4.2C25H23F2N9O4.2C24H21F3N10O4/c1-4-19(37)13-35-26(39)23-24(33(3)27(35)40)30-14-36(23)15(2)25(38)32-21-10-28-9-20(31-21)16-5-6-22(29-8-16)34-11-17-7-18(17)12-34;1-14(36)10-34-25(38)22-23(32(3)26(34)39)29-13-35(22)15(2)24(37)31-20-9-27-8-19(30-20)16-4-5-21(28-7-16)33-11-17-6-18(17)12-33;1-13-8-15(9-28-21(13)25(3,26)27)16-6-5-7-17(31-16)32-18(37)10-35-12-29-22-20(35)23(38)36(24(39)34(22)4)11-19-30-14(2)33-40-19;1-13-8-15(9-28-21(13)25(3,26)27)16-6-5-7-17(31-16)32-19(37)11-35-12-29-22-20(35)23(38)36(24(39)34(22)4)10-18-30-14(2)40-33-18;1-11-15(24(25,26)27)5-14(6-29-11)16-7-28-8-17(32-16)33-21(38)12(2)37-10-30-20-19(37)22(39)36(23(40)35(20)4)9-18-31-13(3)41-34-18;1-11-5-14(6-29-19(11)24(25,26)27)15-7-28-8-16(32-15)33-21(38)12(2)37-10-30-20-18(37)22(39)36(23(40)35(20)4)9-17-31-13(3)34-41-17/h5-6,8-10,14-15,17-18H,4,7,11-13H2,1-3H3,(H,31,32,38);4-5,7-9,13,15,17-18H,6,10-12H2,1-3H3,(H,30,31,37);2*5-9,12H,10-11H2,1-4H3,(H,31,32,37);2*5-8,10,12H,9H2,1-4H3,(H,32,33,38)/t2*15-,17?,18?;;;2*12-/m00..00/s1
InChIKeyJEUPPMHAFNONRM-YSEPMLRLSA-N
MW3317.16 g/mol
LogP10.71
Rot. Bonds41

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

(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-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-1,2,4-oxadiazol-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide (PubChem CID 158895733) has the molecular formula C151H144F10N56O24 and a molecular weight of 3317.16 g/mol. Its IUPAC name is (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-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-1,2,4-oxadiazol-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-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-1,2,4-oxadiazol-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide
PubChem CID158895733
Molecular FormulaC151H144F10N56O24
Molecular Weight3317.16 g/mol
Exact Mass3315.16
IUPAC Name(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-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-1,2,4-oxadiazol-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O.Cc1nc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)no1.Cc1nc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4cnc(C)c(C(F)(F)F)c4)n3)n(C)c2=O)no1.Cc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)n1.Cc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)n1
InChIInChI=1S/C27H29N9O4.C26H27N9O4.2C25H23F2N9O4.2C24H21F3N10O4/c1-4-19(37)13-35-26(39)23-24(33(3)27(35)40)30-14-36(23)15(2)25(38)32-21-10-28-9-20(31-21)16-5-6-22(29-8-16)34-11-17-7-18(17)12-34;1-14(36)10-34-25(38)22-23(32(3)26(34)39)29-13-35(22)15(2)24(37)31-20-9-27-8-19(30-20)16-4-5-21(28-7-16)33-11-17-6-18(17)12-33;1-13-8-15(9-28-21(13)25(3,26)27)16-6-5-7-17(31-16)32-18(37)10-35-12-29-22-20(35)23(38)36(24(39)34(22)4)11-19-30-14(2)33-40-19;1-13-8-15(9-28-21(13)25(3,26)27)16-6-5-7-17(31-16)32-19(37)11-35-12-29-22-20(35)23(38)36(24(39)34(22)4)10-18-30-14(2)40-33-18;1-11-15(24(25,26)27)5-14(6-29-11)16-7-28-8-17(32-16)33-21(38)12(2)37-10-30-20-19(37)22(39)36(23(40)35(20)4)9-18-31-13(3)41-34-18;1-11-5-14(6-29-19(11)24(25,26)27)15-7-28-8-16(32-15)33-21(38)12(2)37-10-30-20-18(37)22(39)36(23(40)35(20)4)9-17-31-13(3)34-41-17/h5-6,8-10,14-15,17-18H,4,7,11-13H2,1-3H3,(H,31,32,38);4-5,7-9,13,15,17-18H,6,10-12H2,1-3H3,(H,30,31,37);2*5-9,12H,10-11H2,1-4H3,(H,31,32,37);2*5-8,10,12H,9H2,1-4H3,(H,32,33,38)/t2*15-,17?,18?;;;2*12-/m00..00/s1
InChIKeyJEUPPMHAFNONRM-YSEPMLRLSA-N
XLogP10.71
TPSA948.06 Ų
H-Bond Donors6
H-Bond Acceptors74
Rotatable Bonds41
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003317.16
LogP ≤ 510.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1074

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

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Launch Full Analysis

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
(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
(2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-3-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide
CID 118960972
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-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-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-1,2,4-oxadiazol-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide?
The IUPAC name of (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-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-1,2,4-oxadiazol-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide (CID 158895733) is (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-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-1,2,4-oxadiazol-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide;(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)-3-pyridinyl]pyrazin-2-yl]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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-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-1,2,4-oxadiazol-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide?
The canonical SMILES for (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-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-1,2,4-oxadiazol-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide is CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O.Cc1nc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)no1.Cc1nc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4cnc(C)c(C(F)(F)F)c4)n3)n(C)c2=O)no1.Cc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)n1.Cc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)n1.
What is the InChIKey of (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-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-1,2,4-oxadiazol-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide?
The InChIKey is JEUPPMHAFNONRM-YSEPMLRLSA-N. The full InChI is InChI=1S/C27H29N9O4.C26H27N9O4.2C25H23F2N9O4.2C24H21F3N10O4/c1-4-19(37)13-35-26(39)23-24(33(3)27(35)40)30-14-36(23)15(2)25(38)32-21-10-28-9-20(31-21)16-5-6-22(29-8-16)34-11-17-7-18(17)12-34;1-14(36)10-34-25(38)22-23(32(3)26(34)39)29-13-35(22)15(2)24(37)31-20-9-27-8-19(30-20)16-4-5-21(28-7-16)33-11-17-6-18(17)12-33;1-13-8-15(9-28-21(13)25(3,26)27)16-6-5-7-17(31-16)32-18(37)10-35-12-29-22-20(35)23(38)36(24(39)34(22)4)11-19-30-14(2)33-40-19;1-13-8-15(9-28-21(13)25(3,26)27)16-6-5-7-17(31-16)32-19(37)11-35-12-29-22-20(35)23(38)36(24(39)34(22)4)10-18-30-14(2)40-33-18;1-11-15(24(25,26)27)5-14(6-29-11)16-7-28-8-17(32-16)33-21(38)12(2)37-10-30-20-19(37)22(39)36(23(40)35(20)4)9-18-31-13(3)41-34-18;1-11-5-14(6-29-19(11)24(25,26)27)15-7-28-8-16(32-15)33-21(38)12(2)37-10-30-20-18(37)22(39)36(23(40)35(20)4)9-17-31-13(3)34-41-17/h5-6,8-10,14-15,17-18H,4,7,11-13H2,1-3H3,(H,31,32,38);4-5,7-9,13,15,17-18H,6,10-12H2,1-3H3,(H,30,31,37);2*5-9,12H,10-11H2,1-4H3,(H,31,32,37);2*5-8,10,12H,9H2,1-4H3,(H,32,33,38)/t2*15-,17?,18?;;;2*12-/m00..00/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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-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-1,2,4-oxadiazol-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide?
(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-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-1,2,4-oxadiazol-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide has a molecular weight of 3317.16 g/mol, XLogP of 10.71, 41 rotatable bonds, 6 hydrogen bond donors, and 74 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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-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-1,2,4-oxadiazol-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide;(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)-3-pyridinyl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 158895733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).