(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;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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

C118H114F11N41O20S — CID 158440181

IUPAC(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;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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
SMILESCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C(C)(F)F)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(C(C)(F)F)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3ccc(C(C)(F)F)nc3)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.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C25H26F3N9O4.C25H24F2N8O4S.2C23H22F2N8O4.C22H20F2N8O4/c1-14(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;1-12-6-15(8-28-19(12)25(4,26)27)22-31-17(10-40-22)30-21(36)14(3)35-11-29-20-18(35)23(37)34(24(38)33(20)5)9-16-7-13(2)39-32-16;1-12(34)10-32-21(36)18-19(31(4)22(32)37)28-11-33(18)13(2)20(35)30-17-9-26-8-15(29-17)14-5-6-16(27-7-14)23(3,24)25;1-12(34)10-32-20(36)17-18(31(4)22(32)37)28-11-33(17)13(2)19(35)30-16-7-5-6-15(29-16)14-8-26-21(27-9-14)23(3,24)25;1-12(33)9-32-19(35)17-18(30(3)21(32)36)27-11-31(17)10-16(34)29-15-6-4-5-14(28-15)13-7-25-20(26-8-13)22(2,23)24/h3,5,7,9-10,13-14,17,38H,4,6,8,11-12H2,1-2H3,(H,32,33,39);6-8,10-11,14H,9H2,1-5H3,(H,30,36);2*5-9,11,13H,10H2,1-4H3,(H,29,30,35);4-8,11H,9-10H2,1-3H3,(H,28,29,34)/t14?,17-;14-;2*13-;/m0000./s1
InChIKeyHCSLZUBGYRFWEP-SIXQKGCJSA-N
MW2667.52 g/mol
LogP9.07
Rot. Bonds35

About (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;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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

(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;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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 (PubChem CID 158440181) has the molecular formula C118H114F11N41O20S and a molecular weight of 2667.52 g/mol. Its IUPAC name is (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;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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.

Molecular Properties

Compound Name(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;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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
PubChem CID158440181
Molecular FormulaC118H114F11N41O20S
Molecular Weight2667.52 g/mol
Exact Mass2665.87
IUPAC Name(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;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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
SMILESCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C(C)(F)F)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(C(C)(F)F)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3ccc(C(C)(F)F)nc3)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.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C25H26F3N9O4.C25H24F2N8O4S.2C23H22F2N8O4.C22H20F2N8O4/c1-14(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;1-12-6-15(8-28-19(12)25(4,26)27)22-31-17(10-40-22)30-21(36)14(3)35-11-29-20-18(35)23(37)34(24(38)33(20)5)9-16-7-13(2)39-32-16;1-12(34)10-32-21(36)18-19(31(4)22(32)37)28-11-33(18)13(2)20(35)30-17-9-26-8-15(29-17)14-5-6-16(27-7-14)23(3,24)25;1-12(34)10-32-20(36)17-18(31(4)22(32)37)28-11-33(17)13(2)19(35)30-16-7-5-6-15(29-16)14-8-26-21(27-9-14)23(3,24)25;1-12(33)9-32-19(35)17-18(30(3)21(32)36)27-11-31(17)10-16(34)29-15-6-4-5-14(28-15)13-7-25-20(26-8-13)22(2,23)24/h3,5,7,9-10,13-14,17,38H,4,6,8,11-12H2,1-2H3,(H,32,33,39);6-8,10-11,14H,9H2,1-5H3,(H,30,36);2*5-9,11,13H,10H2,1-4H3,(H,29,30,35);4-8,11H,9-10H2,1-3H3,(H,28,29,34)/t14?,17-;14-;2*13-;/m0000./s1
InChIKeyHCSLZUBGYRFWEP-SIXQKGCJSA-N
XLogP9.07
TPSA735.77 Ų
H-Bond Donors6
H-Bond Acceptors57
Rotatable Bonds35
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002667.52
LogP ≤ 59.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1057

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

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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-[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;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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?
The IUPAC name of (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;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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 (CID 158440181) is (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;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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.
What is the SMILES notation for (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;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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?
The canonical SMILES for (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;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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 is CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C(C)(F)F)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(C(C)(F)F)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3ccc(C(C)(F)F)nc3)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.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)no1.
What is the InChIKey of (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;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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?
The InChIKey is HCSLZUBGYRFWEP-SIXQKGCJSA-N. The full InChI is InChI=1S/C25H26F3N9O4.C25H24F2N8O4S.2C23H22F2N8O4.C22H20F2N8O4/c1-14(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;1-12-6-15(8-28-19(12)25(4,26)27)22-31-17(10-40-22)30-21(36)14(3)35-11-29-20-18(35)23(37)34(24(38)33(20)5)9-16-7-13(2)39-32-16;1-12(34)10-32-21(36)18-19(31(4)22(32)37)28-11-33(18)13(2)20(35)30-17-9-26-8-15(29-17)14-5-6-16(27-7-14)23(3,24)25;1-12(34)10-32-20(36)17-18(31(4)22(32)37)28-11-33(17)13(2)19(35)30-16-7-5-6-15(29-16)14-8-26-21(27-9-14)23(3,24)25;1-12(33)9-32-19(35)17-18(30(3)21(32)36)27-11-31(17)10-16(34)29-15-6-4-5-14(28-15)13-7-25-20(26-8-13)22(2,23)24/h3,5,7,9-10,13-14,17,38H,4,6,8,11-12H2,1-2H3,(H,32,33,39);6-8,10-11,14H,9H2,1-5H3,(H,30,36);2*5-9,11,13H,10H2,1-4H3,(H,29,30,35);4-8,11H,9-10H2,1-3H3,(H,28,29,34)/t14?,17-;14-;2*13-;/m0000./s1.
What are the key properties of (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;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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?
(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;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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 has a molecular weight of 2667.52 g/mol, XLogP of 9.07, 35 rotatable bonds, 6 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (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;(2S)-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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 is sourced from PubChem (CID 158440181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).