(2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide

C123H122F10N44O19 — CID 159303395

IUPAC(2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide
SMILESCC(C(=O)Nc1cncc(-c2cnc(C(C)(F)F)nc2)n1)n1cnc2c1c(=O)n(CC#N)c(=O)n2C.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5CC5C4)cn3)n2)n(C)c1=O.CCc1cc(NC(=O)Cn2cnc3c2c(=O)n(Cc2cc(C)on2)c(=O)n3C)nc(C(F)(F)F)c1.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)NC3=CC=NC(C4=CNC(N5CCC[C@H]5C(F)(F)F)N=C4)N3)n(C)c2=O)no1.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4ccc(C(C)(F)F)cc4)n3)n(C)c2=O)no1
InChIInChI=1S/C27H30F3N11O4.C27H25F2N7O4.C27H29N9O4.C21H20F3N7O4.C21H18F2N10O3/c1-14-9-17(37-45-14)12-40-24(43)20-22(38(3)26(40)44)34-13-41(20)15(2)23(42)36-19-6-7-31-21(35-19)16-10-32-25(33-11-16)39-8-4-5-18(39)27(28,29)30;1-15-12-19(33-40-15)13-35-25(38)22-23(34(4)26(35)39)30-14-36(22)16(2)24(37)32-21-7-5-6-20(31-21)17-8-10-18(11-9-17)27(3,28)29;1-4-18(37)13-35-26(39)23-24(33(3)27(35)40)30-14-36(23)15(2)25(38)32-21-7-5-6-19(31-21)20-9-29-22(10-28-20)34-11-16-8-17(16)12-34;1-4-12-6-14(21(22,23)24)26-15(7-12)27-16(32)9-30-10-25-18-17(30)19(33)31(20(34)29(18)3)8-13-5-11(2)35-28-13;1-11(33-10-28-16-15(33)18(35)32(5-4-24)20(36)31(16)3)17(34)30-14-9-25-8-13(29-14)12-6-26-19(27-7-12)21(2,22)23/h6-7,9-11,13,15,18,21,25,32,35H,4-5,8,12H2,1-3H3,(H,36,42);5-12,14,16H,13H2,1-4H3,(H,31,32,37);5-7,9-10,14-17H,4,8,11-13H2,1-3H3,(H,31,32,38);5-7,10H,4,8-9H2,1-3H3,(H,26,27,32);6-11H,5H2,1-3H3,(H,29,30,34)/t15-,18-,21?,25?;16-;15-,16?,17?;;/m000../s1
InChIKeyLBPMXNHUILFGMN-LMDOMYQBSA-N
MW2710.60 g/mol
LogP8.46
Rot. Bonds34

About (2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide

(2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide (PubChem CID 159303395) has the molecular formula C123H122F10N44O19 and a molecular weight of 2710.60 g/mol. Its IUPAC name is (2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide
PubChem CID159303395
Molecular FormulaC123H122F10N44O19
Molecular Weight2710.60 g/mol
Exact Mass2708.98
IUPAC Name(2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide
SMILESCC(C(=O)Nc1cncc(-c2cnc(C(C)(F)F)nc2)n1)n1cnc2c1c(=O)n(CC#N)c(=O)n2C.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5CC5C4)cn3)n2)n(C)c1=O.CCc1cc(NC(=O)Cn2cnc3c2c(=O)n(Cc2cc(C)on2)c(=O)n3C)nc(C(F)(F)F)c1.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)NC3=CC=NC(C4=CNC(N5CCC[C@H]5C(F)(F)F)N=C4)N3)n(C)c2=O)no1.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4ccc(C(C)(F)F)cc4)n3)n(C)c2=O)no1
InChIInChI=1S/C27H30F3N11O4.C27H25F2N7O4.C27H29N9O4.C21H20F3N7O4.C21H18F2N10O3/c1-14-9-17(37-45-14)12-40-24(43)20-22(38(3)26(40)44)34-13-41(20)15(2)23(42)36-19-6-7-31-21(35-19)16-10-32-25(33-11-16)39-8-4-5-18(39)27(28,29)30;1-15-12-19(33-40-15)13-35-25(38)22-23(34(4)26(35)39)30-14-36(22)16(2)24(37)32-21-7-5-6-20(31-21)17-8-10-18(11-9-17)27(3,28)29;1-4-18(37)13-35-26(39)23-24(33(3)27(35)40)30-14-36(23)15(2)25(38)32-21-7-5-6-19(31-21)20-9-29-22(10-28-20)34-11-16-8-17(16)12-34;1-4-12-6-14(21(22,23)24)26-15(7-12)27-16(32)9-30-10-25-18-17(30)19(33)31(20(34)29(18)3)8-13-5-11(2)35-28-13;1-11(33-10-28-16-15(33)18(35)32(5-4-24)20(36)31(16)3)17(34)30-14-9-25-8-13(29-14)12-6-26-19(27-7-12)21(2,22)23/h6-7,9-11,13,15,18,21,25,32,35H,4-5,8,12H2,1-3H3,(H,36,42);5-12,14,16H,13H2,1-4H3,(H,31,32,37);5-7,9-10,14-17H,4,8,11-13H2,1-3H3,(H,31,32,38);5-7,10H,4,8-9H2,1-3H3,(H,26,27,32);6-11H,5H2,1-3H3,(H,29,30,34)/t15-,18-,21?,25?;16-;15-,16?,17?;;/m000../s1
InChIKeyLBPMXNHUILFGMN-LMDOMYQBSA-N
XLogP8.46
TPSA744.82 Ų
H-Bond Donors7
H-Bond Acceptors58
Rotatable Bonds34
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002710.60
LogP ≤ 58.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1058

Analyze (2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide?
The IUPAC name of (2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide (CID 159303395) is (2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide?
The canonical SMILES for (2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide is CC(C(=O)Nc1cncc(-c2cnc(C(C)(F)F)nc2)n1)n1cnc2c1c(=O)n(CC#N)c(=O)n2C.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5CC5C4)cn3)n2)n(C)c1=O.CCc1cc(NC(=O)Cn2cnc3c2c(=O)n(Cc2cc(C)on2)c(=O)n3C)nc(C(F)(F)F)c1.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)NC3=CC=NC(C4=CNC(N5CCC[C@H]5C(F)(F)F)N=C4)N3)n(C)c2=O)no1.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4ccc(C(C)(F)F)cc4)n3)n(C)c2=O)no1.
What is the InChIKey of (2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide?
The InChIKey is LBPMXNHUILFGMN-LMDOMYQBSA-N. The full InChI is InChI=1S/C27H30F3N11O4.C27H25F2N7O4.C27H29N9O4.C21H20F3N7O4.C21H18F2N10O3/c1-14-9-17(37-45-14)12-40-24(43)20-22(38(3)26(40)44)34-13-41(20)15(2)23(42)36-19-6-7-31-21(35-19)16-10-32-25(33-11-16)39-8-4-5-18(39)27(28,29)30;1-15-12-19(33-40-15)13-35-25(38)22-23(34(4)26(35)39)30-14-36(22)16(2)24(37)32-21-7-5-6-20(31-21)17-8-10-18(11-9-17)27(3,28)29;1-4-18(37)13-35-26(39)23-24(33(3)27(35)40)30-14-36(23)15(2)25(38)32-21-7-5-6-19(31-21)20-9-29-22(10-28-20)34-11-16-8-17(16)12-34;1-4-12-6-14(21(22,23)24)26-15(7-12)27-16(32)9-30-10-25-18-17(30)19(33)31(20(34)29(18)3)8-13-5-11(2)35-28-13;1-11(33-10-28-16-15(33)18(35)32(5-4-24)20(36)31(16)3)17(34)30-14-9-25-8-13(29-14)12-6-26-19(27-7-12)21(2,22)23/h6-7,9-11,13,15,18,21,25,32,35H,4-5,8,12H2,1-3H3,(H,36,42);5-12,14,16H,13H2,1-4H3,(H,31,32,37);5-7,9-10,14-17H,4,8,11-13H2,1-3H3,(H,31,32,38);5-7,10H,4,8-9H2,1-3H3,(H,26,27,32);6-11H,5H2,1-3H3,(H,29,30,34)/t15-,18-,21?,25?;16-;15-,16?,17?;;/m000../s1.
What are the key properties of (2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide?
(2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide has a molecular weight of 2710.60 g/mol, XLogP of 8.46, 34 rotatable bonds, 7 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide is sourced from PubChem (CID 159303395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).