(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(4-methylphenyl)-2-pyridinyl]acetamide

C122H116F8N38O19S — CID 157136709

IUPAC(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(4-methylphenyl)-2-pyridinyl]acetamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(C)c(C(C)(F)F)c3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(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(C(C)(F)F)c3)n2)n(C)c1=O.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4ccc(C(C)(F)F)nc4)n3)n(C)c2=O)no1.Cc1ccc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(Cc3ccccn3)c(=O)n4C)n2)cc1
InChIInChI=1S/C26H24F2N8O4.C26H23N7O3.C25H25F2N7O4.C23H23F2N7O4S.C22H21F2N9O4/c1-14-10-17(33-40-14)12-35-24(38)21-22(34(4)25(35)39)30-13-36(21)15(2)23(37)32-20-7-5-6-18(31-20)16-8-9-19(29-11-16)26(3,27)28;1-17-9-11-18(12-10-17)20-7-5-8-21(29-20)30-22(34)15-32-16-28-24-23(32)25(35)33(26(36)31(24)2)14-19-6-3-4-13-27-19;1-13(35)11-33-23(37)20-21(32(5)24(33)38)29-12-34(20)15(3)22(36)31-19-8-6-7-18(30-19)16-9-17(25(4,26)27)14(2)28-10-16;1-11(33)8-31-21(35)17-18(30(5)22(31)36)27-10-32(17)13(3)19(34)28-16-9-37-20(29-16)14-6-15(23(4,24)25)12(2)26-7-14;1-11(34)9-32-19(36)16-17(31(4)21(32)37)28-10-33(16)12(2)18(35)30-15-8-25-7-14(29-15)13-5-26-20(27-6-13)22(3,23)24/h5-11,13,15H,12H2,1-4H3,(H,31,32,37);3-13,16H,14-15H2,1-2H3,(H,29,30,34);6-10,12,15H,11H2,1-5H3,(H,30,31,36);6-7,9-10,13H,8H2,1-5H3,(H,28,34);5-8,10,12H,9H2,1-4H3,(H,29,30,35)/t15-;;15-;13-;12-/m0.000/s1
InChIKeyAJSBQZKBDASYQX-YKNRGYDXSA-N
MW2602.57 g/mol
LogP11.59
Rot. Bonds34

About (2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(4-methylphenyl)-2-pyridinyl]acetamide

(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(4-methylphenyl)-2-pyridinyl]acetamide (PubChem CID 157136709) has the molecular formula C122H116F8N38O19S and a molecular weight of 2602.57 g/mol. Its IUPAC name is (2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(4-methylphenyl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(4-methylphenyl)-2-pyridinyl]acetamide
PubChem CID157136709
Molecular FormulaC122H116F8N38O19S
Molecular Weight2602.57 g/mol
Exact Mass2600.89
IUPAC Name(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(4-methylphenyl)-2-pyridinyl]acetamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(C)c(C(C)(F)F)c3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(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(C(C)(F)F)c3)n2)n(C)c1=O.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4ccc(C(C)(F)F)nc4)n3)n(C)c2=O)no1.Cc1ccc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(Cc3ccccn3)c(=O)n4C)n2)cc1
InChIInChI=1S/C26H24F2N8O4.C26H23N7O3.C25H25F2N7O4.C23H23F2N7O4S.C22H21F2N9O4/c1-14-10-17(33-40-14)12-35-24(38)21-22(34(4)25(35)39)30-13-36(21)15(2)23(37)32-20-7-5-6-18(31-20)16-8-9-19(29-11-16)26(3,27)28;1-17-9-11-18(12-10-17)20-7-5-8-21(29-20)30-22(34)15-32-16-28-24-23(32)25(35)33(26(36)31(24)2)14-19-6-3-4-13-27-19;1-13(35)11-33-23(37)20-21(32(5)24(33)38)29-12-34(20)15(3)22(36)31-19-8-6-7-18(30-19)16-9-17(25(4,26)27)14(2)28-10-16;1-11(33)8-31-21(35)17-18(30(5)22(31)36)27-10-32(17)13(3)19(34)28-16-9-37-20(29-16)14-6-15(23(4,24)25)12(2)26-7-14;1-11(34)9-32-19(36)16-17(31(4)21(32)37)28-10-33(16)12(2)18(35)30-15-8-25-7-14(29-15)13-5-26-20(27-6-13)22(3,23)24/h5-11,13,15H,12H2,1-4H3,(H,31,32,37);3-13,16H,14-15H2,1-2H3,(H,29,30,34);6-10,12,15H,11H2,1-5H3,(H,30,31,36);6-7,9-10,13H,8H2,1-5H3,(H,28,34);5-8,10,12H,9H2,1-4H3,(H,29,30,35)/t15-;;15-;13-;12-/m0.000/s1
InChIKeyAJSBQZKBDASYQX-YKNRGYDXSA-N
XLogP11.59
TPSA686.52 Ų
H-Bond Donors5
H-Bond Acceptors53
Rotatable Bonds34
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002602.57
LogP ≤ 511.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1053

Analyze (2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(4-methylphenyl)-2-pyridinyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(4-methylphenyl)-2-pyridinyl]acetamide?
The IUPAC name of (2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(4-methylphenyl)-2-pyridinyl]acetamide (CID 157136709) is (2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(4-methylphenyl)-2-pyridinyl]acetamide.
What is the SMILES notation for (2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(4-methylphenyl)-2-pyridinyl]acetamide?
The canonical SMILES for (2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(4-methylphenyl)-2-pyridinyl]acetamide is CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(C)c(C(C)(F)F)c3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(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(C(C)(F)F)c3)n2)n(C)c1=O.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4ccc(C(C)(F)F)nc4)n3)n(C)c2=O)no1.Cc1ccc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(Cc3ccccn3)c(=O)n4C)n2)cc1.
What is the InChIKey of (2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(4-methylphenyl)-2-pyridinyl]acetamide?
The InChIKey is AJSBQZKBDASYQX-YKNRGYDXSA-N. The full InChI is InChI=1S/C26H24F2N8O4.C26H23N7O3.C25H25F2N7O4.C23H23F2N7O4S.C22H21F2N9O4/c1-14-10-17(33-40-14)12-35-24(38)21-22(34(4)25(35)39)30-13-36(21)15(2)23(37)32-20-7-5-6-18(31-20)16-8-9-19(29-11-16)26(3,27)28;1-17-9-11-18(12-10-17)20-7-5-8-21(29-20)30-22(34)15-32-16-28-24-23(32)25(35)33(26(36)31(24)2)14-19-6-3-4-13-27-19;1-13(35)11-33-23(37)20-21(32(5)24(33)38)29-12-34(20)15(3)22(36)31-19-8-6-7-18(30-19)16-9-17(25(4,26)27)14(2)28-10-16;1-11(33)8-31-21(35)17-18(30(5)22(31)36)27-10-32(17)13(3)19(34)28-16-9-37-20(29-16)14-6-15(23(4,24)25)12(2)26-7-14;1-11(34)9-32-19(36)16-17(31(4)21(32)37)28-10-33(16)12(2)18(35)30-15-8-25-7-14(29-15)13-5-26-20(27-6-13)22(3,23)24/h5-11,13,15H,12H2,1-4H3,(H,31,32,37);3-13,16H,14-15H2,1-2H3,(H,29,30,34);6-10,12,15H,11H2,1-5H3,(H,30,31,36);6-7,9-10,13H,8H2,1-5H3,(H,28,34);5-8,10,12H,9H2,1-4H3,(H,29,30,35)/t15-;;15-;13-;12-/m0.000/s1.
What are the key properties of (2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(4-methylphenyl)-2-pyridinyl]acetamide?
(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(4-methylphenyl)-2-pyridinyl]acetamide has a molecular weight of 2602.57 g/mol, XLogP of 11.59, 34 rotatable bonds, 5 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(4-methylphenyl)-2-pyridinyl]acetamide is sourced from PubChem (CID 157136709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).