N-[6-(1,1-difluoroethyl)-4-ethyl-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrimidin-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide

C120H121F10N41O20S — CID 157345482

IUPACN-[6-(1,1-difluoroethyl)-4-ethyl-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrimidin-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(C)c(C(C)(F)F)c3)n2)n(C)c1=O.CCc1cc(NC(=O)Cn2cnc3c2c(=O)n(Cc2cc(C)on2)c(=O)n3C)nc(C(C)(F)F)c1.Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(N4CCC(C(C)(F)F)CC4)n3)n(C)c2=O)no1.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4cnc(C(C)(F)F)nc4)n3)n(C)c2=O)no1.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C)c(C(C)(F)F)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C25H24F2N8O4S.C25H28F2N8O4.C24H22F2N10O4.C24H24F2N8O4.C22H23F2N7O4/c1-12-6-16(32-39-12)9-34-23(37)19-20(33(5)24(34)38)29-11-35(19)14(3)21(36)30-18-10-40-22(31-18)15-7-17(25(4,26)27)13(2)28-8-15;1-15-11-17(31-39-15)12-35-23(37)21-22(32(3)24(35)38)28-14-34(21)13-20(36)30-18-5-4-6-19(29-18)33-9-7-16(8-10-33)25(2,26)27;1-12-5-15(33-40-12)10-35-21(38)18-19(34(4)23(35)39)30-11-36(18)13(2)20(37)32-17-9-27-8-16(31-17)14-6-28-22(29-7-14)24(3,25)26;1-12(35)10-33-22(37)18-20(32(5)23(33)38)29-11-34(18)14(3)21(36)31-17-6-7-27-19(30-17)15-8-16(24(4,25)26)13(2)28-9-15;1-5-13-7-15(22(3,23)24)26-16(8-13)27-17(32)10-30-11-25-19-18(30)20(33)31(21(34)29(19)4)9-14-6-12(2)35-28-14/h6-8,10-11,14H,9H2,1-5H3,(H,30,36);4-6,11,14,16H,7-10,12-13H2,1-3H3,(H,29,30,36);5-9,11,13H,10H2,1-4H3,(H,31,32,37);6-9,11,14H,10H2,1-5H3,(H,27,30,31,36);6-8,11H,5,9-10H2,1-4H3,(H,26,27,32)/t14-;;13-;14-;/m0.00./s1
InChIKeyBGXJWIJIFFJUIX-BQXORUFVSA-N
MW2679.60 g/mol
LogP11.23
Rot. Bonds35

About N-[6-(1,1-difluoroethyl)-4-ethyl-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrimidin-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide

N-[6-(1,1-difluoroethyl)-4-ethyl-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrimidin-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide (PubChem CID 157345482) has the molecular formula C120H121F10N41O20S and a molecular weight of 2679.60 g/mol. Its IUPAC name is N-[6-(1,1-difluoroethyl)-4-ethyl-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrimidin-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide.

Molecular Properties

Compound NameN-[6-(1,1-difluoroethyl)-4-ethyl-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrimidin-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
PubChem CID157345482
Molecular FormulaC120H121F10N41O20S
Molecular Weight2679.60 g/mol
Exact Mass2677.93
IUPAC NameN-[6-(1,1-difluoroethyl)-4-ethyl-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrimidin-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(C)c(C(C)(F)F)c3)n2)n(C)c1=O.CCc1cc(NC(=O)Cn2cnc3c2c(=O)n(Cc2cc(C)on2)c(=O)n3C)nc(C(C)(F)F)c1.Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(N4CCC(C(C)(F)F)CC4)n3)n(C)c2=O)no1.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4cnc(C(C)(F)F)nc4)n3)n(C)c2=O)no1.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C)c(C(C)(F)F)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C25H24F2N8O4S.C25H28F2N8O4.C24H22F2N10O4.C24H24F2N8O4.C22H23F2N7O4/c1-12-6-16(32-39-12)9-34-23(37)19-20(33(5)24(34)38)29-11-35(19)14(3)21(36)30-18-10-40-22(31-18)15-7-17(25(4,26)27)13(2)28-8-15;1-15-11-17(31-39-15)12-35-23(37)21-22(32(3)24(35)38)28-14-34(21)13-20(36)30-18-5-4-6-19(29-18)33-9-7-16(8-10-33)25(2,26)27;1-12-5-15(33-40-12)10-35-21(38)18-19(34(4)23(35)39)30-11-36(18)13(2)20(37)32-17-9-27-8-16(31-17)14-6-28-22(29-7-14)24(3,25)26;1-12(35)10-33-22(37)18-20(32(5)23(33)38)29-11-34(18)14(3)21(36)31-17-6-7-27-19(30-17)15-8-16(24(4,25)26)13(2)28-9-15;1-5-13-7-15(22(3,23)24)26-16(8-13)27-17(32)10-30-11-25-19-18(30)20(33)31(21(34)29(19)4)9-14-6-12(2)35-28-14/h6-8,10-11,14H,9H2,1-5H3,(H,30,36);4-6,11,14,16H,7-10,12-13H2,1-3H3,(H,29,30,36);5-9,11,13H,10H2,1-4H3,(H,31,32,37);6-9,11,14H,10H2,1-5H3,(H,27,30,31,36);6-8,11H,5,9-10H2,1-4H3,(H,26,27,32)/t14-;;13-;14-;/m0.00./s1
InChIKeyBGXJWIJIFFJUIX-BQXORUFVSA-N
XLogP11.23
TPSA720.82 Ų
H-Bond Donors5
H-Bond Acceptors57
Rotatable Bonds35
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002679.60
LogP ≤ 511.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1057

Analyze N-[6-(1,1-difluoroethyl)-4-ethyl-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrimidin-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide 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 N-[6-(1,1-difluoroethyl)-4-ethyl-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrimidin-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The IUPAC name of N-[6-(1,1-difluoroethyl)-4-ethyl-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrimidin-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide (CID 157345482) is N-[6-(1,1-difluoroethyl)-4-ethyl-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrimidin-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide.
What is the SMILES notation for N-[6-(1,1-difluoroethyl)-4-ethyl-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrimidin-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The canonical SMILES for N-[6-(1,1-difluoroethyl)-4-ethyl-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrimidin-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide is CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(C)c(C(C)(F)F)c3)n2)n(C)c1=O.CCc1cc(NC(=O)Cn2cnc3c2c(=O)n(Cc2cc(C)on2)c(=O)n3C)nc(C(C)(F)F)c1.Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(N4CCC(C(C)(F)F)CC4)n3)n(C)c2=O)no1.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4cnc(C(C)(F)F)nc4)n3)n(C)c2=O)no1.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C)c(C(C)(F)F)c4)n3)n(C)c2=O)no1.
What is the InChIKey of N-[6-(1,1-difluoroethyl)-4-ethyl-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrimidin-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The InChIKey is BGXJWIJIFFJUIX-BQXORUFVSA-N. The full InChI is InChI=1S/C25H24F2N8O4S.C25H28F2N8O4.C24H22F2N10O4.C24H24F2N8O4.C22H23F2N7O4/c1-12-6-16(32-39-12)9-34-23(37)19-20(33(5)24(34)38)29-11-35(19)14(3)21(36)30-18-10-40-22(31-18)15-7-17(25(4,26)27)13(2)28-8-15;1-15-11-17(31-39-15)12-35-23(37)21-22(32(3)24(35)38)28-14-34(21)13-20(36)30-18-5-4-6-19(29-18)33-9-7-16(8-10-33)25(2,26)27;1-12-5-15(33-40-12)10-35-21(38)18-19(34(4)23(35)39)30-11-36(18)13(2)20(37)32-17-9-27-8-16(31-17)14-6-28-22(29-7-14)24(3,25)26;1-12(35)10-33-22(37)18-20(32(5)23(33)38)29-11-34(18)14(3)21(36)31-17-6-7-27-19(30-17)15-8-16(24(4,25)26)13(2)28-9-15;1-5-13-7-15(22(3,23)24)26-16(8-13)27-17(32)10-30-11-25-19-18(30)20(33)31(21(34)29(19)4)9-14-6-12(2)35-28-14/h6-8,10-11,14H,9H2,1-5H3,(H,30,36);4-6,11,14,16H,7-10,12-13H2,1-3H3,(H,29,30,36);5-9,11,13H,10H2,1-4H3,(H,31,32,37);6-9,11,14H,10H2,1-5H3,(H,27,30,31,36);6-8,11H,5,9-10H2,1-4H3,(H,26,27,32)/t14-;;13-;14-;/m0.00./s1.
What are the key properties of N-[6-(1,1-difluoroethyl)-4-ethyl-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrimidin-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
N-[6-(1,1-difluoroethyl)-4-ethyl-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrimidin-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide has a molecular weight of 2679.60 g/mol, XLogP of 11.23, 35 rotatable bonds, 5 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,1-difluoroethyl)-4-ethyl-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrimidin-4-yl]-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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide is sourced from PubChem (CID 157345482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).