(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]acetamide;(2S)-N-[6-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide

C145H139F11N48O24S — CID 159047601

IUPAC(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]acetamide;(2S)-N-[6-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
SMILESC=C1N=C(c2cccc(NC(=O)[C@H](C)n3cnc4c3c(=O)n(Cc3cc(C)on3)c(=O)n4C)n2)NO1.CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3ccc(N4CCC[C@H]4C(F)(F)F)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3ccc(C(C)(F)F)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)c(F)c3)n2)n(C)c1=O.CC(O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(N4CCC[C@H]4C(F)(F)F)nc3)n2)n(C)c1=O.C[C@@H](C(=O)Nc1cccc(-c2ccc(C(C)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C
InChIInChI=1S/C27H24F2N8O3.C26H25F3N8O4.C25H26F3N9O4.C24H23F2N7O4.C22H21N9O5.C21H20FN7O4S/c1-16(24(38)34-21-9-6-8-19(33-21)17-10-11-20(31-13-17)27(2,28)29)37-15-32-23-22(37)25(39)36(26(40)35(23)3)14-18-7-4-5-12-30-18;1-15(38)12-37-24(40)22-23(34(2)25(37)41)31-14-35(22)13-21(39)33-19-7-3-5-17(32-19)16-8-9-20(30-11-16)36-10-4-6-18(36)26(27,28)29;1-14(38)11-37-22(40)20-21(34(2)24(37)41)31-13-35(20)12-19(39)33-18-7-3-5-16(32-18)15-9-29-23(30-10-15)36-8-4-6-17(36)25(26,27)28;1-13(34)11-32-22(36)19-20(31(4)23(32)37)28-12-33(19)14(2)21(35)30-18-7-5-6-16(29-18)15-8-9-17(27-10-15)24(3,25)26;1-11-8-14(27-35-11)9-30-21(33)17-19(29(4)22(30)34)23-10-31(17)12(2)20(32)26-16-7-5-6-15(25-16)18-24-13(3)36-28-18;1-10(30)7-28-20(32)16-17(27(4)21(28)33)24-9-29(16)12(3)18(31)25-15-8-34-19(26-15)13-5-14(22)11(2)23-6-13/h4-13,15-16H,14H2,1-3H3,(H,33,34,38);3,5,7-9,11,14,18H,4,6,10,12-13H2,1-2H3,(H,32,33,39);3,5,7,9-10,13-14,17,38H,4,6,8,11-12H2,1-2H3,(H,32,33,39);5-10,12,14H,11H2,1-4H3,(H,29,30,35);5-8,10,12H,3,9H2,1-2,4H3,(H,24,28)(H,25,26,32);5-6,8-9,12H,7H2,1-4H3,(H,25,31)/t16-;18-;14?,17-;14-;2*12-/m000000/s1
InChIKeyJWVSXQBBQAGERQ-WQDGKIATSA-N
MW3179.06 g/mol
LogP11.01
Rot. Bonds40

About (2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]acetamide;(2S)-N-[6-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide

(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]acetamide;(2S)-N-[6-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide (PubChem CID 159047601) has the molecular formula C145H139F11N48O24S and a molecular weight of 3179.06 g/mol. Its IUPAC name is (2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]acetamide;(2S)-N-[6-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]acetamide;(2S)-N-[6-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
PubChem CID159047601
Molecular FormulaC145H139F11N48O24S
Molecular Weight3179.06 g/mol
Exact Mass3177.07
IUPAC Name(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]acetamide;(2S)-N-[6-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
SMILESC=C1N=C(c2cccc(NC(=O)[C@H](C)n3cnc4c3c(=O)n(Cc3cc(C)on3)c(=O)n4C)n2)NO1.CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3ccc(N4CCC[C@H]4C(F)(F)F)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3ccc(C(C)(F)F)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)c(F)c3)n2)n(C)c1=O.CC(O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(N4CCC[C@H]4C(F)(F)F)nc3)n2)n(C)c1=O.C[C@@H](C(=O)Nc1cccc(-c2ccc(C(C)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C
InChIInChI=1S/C27H24F2N8O3.C26H25F3N8O4.C25H26F3N9O4.C24H23F2N7O4.C22H21N9O5.C21H20FN7O4S/c1-16(24(38)34-21-9-6-8-19(33-21)17-10-11-20(31-13-17)27(2,28)29)37-15-32-23-22(37)25(39)36(26(40)35(23)3)14-18-7-4-5-12-30-18;1-15(38)12-37-24(40)22-23(34(2)25(37)41)31-14-35(22)13-21(39)33-19-7-3-5-17(32-19)16-8-9-20(30-11-16)36-10-4-6-18(36)26(27,28)29;1-14(38)11-37-22(40)20-21(34(2)24(37)41)31-13-35(20)12-19(39)33-18-7-3-5-16(32-18)15-9-29-23(30-10-15)36-8-4-6-17(36)25(26,27)28;1-13(34)11-32-22(36)19-20(31(4)23(32)37)28-12-33(19)14(2)21(35)30-18-7-5-6-16(29-18)15-8-9-17(27-10-15)24(3,25)26;1-11-8-14(27-35-11)9-30-21(33)17-19(29(4)22(30)34)23-10-31(17)12(2)20(32)26-16-7-5-6-15(25-16)18-24-13(3)36-28-18;1-10(30)7-28-20(32)16-17(27(4)21(28)33)24-9-29(16)12(3)18(31)25-15-8-34-19(26-15)13-5-14(22)11(2)23-6-13/h4-13,15-16H,14H2,1-3H3,(H,33,34,38);3,5,7-9,11,14,18H,4,6,10,12-13H2,1-2H3,(H,32,33,39);3,5,7,9-10,13-14,17,38H,4,6,8,11-12H2,1-2H3,(H,32,33,39);5-10,12,14H,11H2,1-4H3,(H,29,30,35);5-8,10,12H,3,9H2,1-2,4H3,(H,24,28)(H,25,26,32);5-6,8-9,12H,7H2,1-4H3,(H,25,31)/t16-;18-;14?,17-;14-;2*12-/m000000/s1
InChIKeyJWVSXQBBQAGERQ-WQDGKIATSA-N
XLogP11.01
TPSA850.66 Ų
H-Bond Donors8
H-Bond Acceptors67
Rotatable Bonds40
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003179.06
LogP ≤ 511.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1067

Analyze (2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]acetamide;(2S)-N-[6-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-4-yl]acetamide
CID 118961062
(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
CID 118961089
N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
CID 118961090
(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-4-yl]propanamide
CID 118961161
2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
CID 118961162
(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-4-yl]propanamide
CID 118961235
2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
CID 118961237
2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-4-yl]acetamide
CID 118961280
(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
CID 130464471
(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
CID 130464493
N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide
CID 130464505
N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide
CID 130464532

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]acetamide;(2S)-N-[6-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]acetamide;(2S)-N-[6-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide (CID 159047601) is (2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]acetamide;(2S)-N-[6-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]acetamide;(2S)-N-[6-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]acetamide;(2S)-N-[6-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide is C=C1N=C(c2cccc(NC(=O)[C@H](C)n3cnc4c3c(=O)n(Cc3cc(C)on3)c(=O)n4C)n2)NO1.CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3ccc(N4CCC[C@H]4C(F)(F)F)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3ccc(C(C)(F)F)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)c(F)c3)n2)n(C)c1=O.CC(O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(N4CCC[C@H]4C(F)(F)F)nc3)n2)n(C)c1=O.C[C@@H](C(=O)Nc1cccc(-c2ccc(C(C)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C.
What is the InChIKey of (2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]acetamide;(2S)-N-[6-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The InChIKey is JWVSXQBBQAGERQ-WQDGKIATSA-N. The full InChI is InChI=1S/C27H24F2N8O3.C26H25F3N8O4.C25H26F3N9O4.C24H23F2N7O4.C22H21N9O5.C21H20FN7O4S/c1-16(24(38)34-21-9-6-8-19(33-21)17-10-11-20(31-13-17)27(2,28)29)37-15-32-23-22(37)25(39)36(26(40)35(23)3)14-18-7-4-5-12-30-18;1-15(38)12-37-24(40)22-23(34(2)25(37)41)31-14-35(22)13-21(39)33-19-7-3-5-17(32-19)16-8-9-20(30-11-16)36-10-4-6-18(36)26(27,28)29;1-14(38)11-37-22(40)20-21(34(2)24(37)41)31-13-35(20)12-19(39)33-18-7-3-5-16(32-18)15-9-29-23(30-10-15)36-8-4-6-17(36)25(26,27)28;1-13(34)11-32-22(36)19-20(31(4)23(32)37)28-12-33(19)14(2)21(35)30-18-7-5-6-16(29-18)15-8-9-17(27-10-15)24(3,25)26;1-11-8-14(27-35-11)9-30-21(33)17-19(29(4)22(30)34)23-10-31(17)12(2)20(32)26-16-7-5-6-15(25-16)18-24-13(3)36-28-18;1-10(30)7-28-20(32)16-17(27(4)21(28)33)24-9-29(16)12(3)18(31)25-15-8-34-19(26-15)13-5-14(22)11(2)23-6-13/h4-13,15-16H,14H2,1-3H3,(H,33,34,38);3,5,7-9,11,14,18H,4,6,10,12-13H2,1-2H3,(H,32,33,39);3,5,7,9-10,13-14,17,38H,4,6,8,11-12H2,1-2H3,(H,32,33,39);5-10,12,14H,11H2,1-4H3,(H,29,30,35);5-8,10,12H,3,9H2,1-2,4H3,(H,24,28)(H,25,26,32);5-6,8-9,12H,7H2,1-4H3,(H,25,31)/t16-;18-;14?,17-;14-;2*12-/m000000/s1.
What are the key properties of (2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]acetamide;(2S)-N-[6-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]acetamide;(2S)-N-[6-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide has a molecular weight of 3179.06 g/mol, XLogP of 11.01, 40 rotatable bonds, 8 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]acetamide;(2S)-N-[6-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide is sourced from PubChem (CID 159047601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).