(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(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

C147H136F13N53O21S3 — CID 158708498

About (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(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)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(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 (PubChem CID 158708498) has the molecular formula C147H136F13N53O21S3 and a molecular weight of 3324.23 g/mol. Its IUPAC name is (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(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.

Molecular Properties

• Compound Name: (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(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
• PubChem CID: 158708498
• Molecular Formula: C147H136F13N53O21S3
• Molecular Weight: 3324.23 g/mol
• Exact Mass: 3322.02
• IUPAC Name: (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(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
• SMILES: CC#CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CCC[C@@H]4C(F)(F)F)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2csc(-c3cnc(C)c(C(C)(F)F)c3)n2)n(C)c1=O.C[C@@H](C(=O)Nc1cccc(-c2ccc(N3CC4C(C3)C4(F)F)nc2)n1)n1cnc2c1c(=O)n(CC#N)c(=O)n2C.C[C@@H](C(=O)Nc1ccnc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1)n1cnc2c1c(=O)n(CC#N)c(=O)n2C.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4cncc(C(C)(F)F)c4)n3)n(C)c2=O)no1.Cc1nc(Cn2c(=O)c3c(ncn3CC(=O)Nc3csc(-c4cnc(C)c(C(C)(F)F)c4)n3)n(C)c2=O)no1
• InChI: InChI=1S/C26H23F2N9O3.C26H24F2N8O4.C25H24F3N9O3S.C24H21F2N11O3.C23H21F2N9O4S.C23H23F2N7O4S/c1-14(37-13-31-22-21(37)24(39)36(9-8-29)25(40)34(22)2)23(38)33-19-5-3-4-18(32-19)15-6-7-20(30-10-15)35-11-16-17(12-35)26(16,27)28;1-14-8-18(33-40-14)12-35-24(38)21-22(34(4)25(35)39)30-13-36(21)15(2)23(37)32-20-7-5-6-19(31-20)16-9-17(11-29-10-16)26(3,27)28;1-4-5-8-36-22(39)18-19(34(3)24(36)40)31-13-37(18)14(2)20(38)32-17-12-41-21(33-17)15-10-29-23(30-11-15)35-9-6-7-16(35)25(26,27)28;1-12(37-11-31-19-17(37)21(39)36(6-4-27)23(40)34(19)2)20(38)33-16-3-5-28-18(32-16)13-7-29-22(30-8-13)35-9-14-15(10-35)24(14,25)26;1-11-14(23(3,24)25)5-13(6-26-11)20-30-16(9-39-20)29-17(35)8-33-10-27-19-18(33)21(36)34(22(37)32(19)4)7-15-28-12(2)38-31-15;1-5-14(33)8-32-21(35)18-19(30(4)22(32)36)27-11-31(18)9-17(34)28-16-10-37-20(29-16)13-6-15(23(3,24)25)12(2)26-7-13/h3-7,10,13-14,16-17H,9,11-12H2,1-2H3,(H,32,33,38);5-11,13,15H,12H2,1-4H3,(H,31,32,37);10-14,16H,6-9H2,1-3H3,(H,32,38);3,5,7-8,11-12,14-15H,6,9-10H2,1-2H3,(H,28,32,33,38);5-6,9-10H,7-8H2,1-4H3,(H,29,35);6-7,10-11H,5,8-9H2,1-4H3,(H,28,34)/t14-,16?,17?;15-;14-,16+;12-,14?,15?;;/m0000../s1
• InChIKey: IIKPNJBQUOOTBX-NASCIQOYSA-N
• XLogP: 12.59
• TPSA: 878.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 71
• Rotatable Bonds: 40
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3324.23
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	71

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(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?

The IUPAC name of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(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 (CID 158708498) is (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(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.

What is the SMILES notation for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(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?

The canonical SMILES for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(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 is CC#CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CCC[C@@H]4C(F)(F)F)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2csc(-c3cnc(C)c(C(C)(F)F)c3)n2)n(C)c1=O.C[C@@H](C(=O)Nc1cccc(-c2ccc(N3CC4C(C3)C4(F)F)nc2)n1)n1cnc2c1c(=O)n(CC#N)c(=O)n2C.C[C@@H](C(=O)Nc1ccnc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1)n1cnc2c1c(=O)n(CC#N)c(=O)n2C.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4cncc(C(C)(F)F)c4)n3)n(C)c2=O)no1.Cc1nc(Cn2c(=O)c3c(ncn3CC(=O)Nc3csc(-c4cnc(C)c(C(C)(F)F)c4)n3)n(C)c2=O)no1.

What is the InChIKey of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(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?

The InChIKey is IIKPNJBQUOOTBX-NASCIQOYSA-N. The full InChI is InChI=1S/C26H23F2N9O3.C26H24F2N8O4.C25H24F3N9O3S.C24H21F2N11O3.C23H21F2N9O4S.C23H23F2N7O4S/c1-14(37-13-31-22-21(37)24(39)36(9-8-29)25(40)34(22)2)23(38)33-19-5-3-4-18(32-19)15-6-7-20(30-10-15)35-11-16-17(12-35)26(16,27)28;1-14-8-18(33-40-14)12-35-24(38)21-22(34(4)25(35)39)30-13-36(21)15(2)23(37)32-20-7-5-6-19(31-20)16-9-17(11-29-10-16)26(3,27)28;1-4-5-8-36-22(39)18-19(34(3)24(36)40)31-13-37(18)14(2)20(38)32-17-12-41-21(33-17)15-10-29-23(30-11-15)35-9-6-7-16(35)25(26,27)28;1-12(37-11-31-19-17(37)21(39)36(6-4-27)23(40)34(19)2)20(38)33-16-3-5-28-18(32-16)13-7-29-22(30-8-13)35-9-14-15(10-35)24(14,25)26;1-11-14(23(3,24)25)5-13(6-26-11)20-30-16(9-39-20)29-17(35)8-33-10-27-19-18(33)21(36)34(22(37)32(19)4)7-15-28-12(2)38-31-15;1-5-14(33)8-32-21(35)18-19(30(4)22(32)36)27-11-31(18)9-17(34)28-16-10-37-20(29-16)13-6-15(23(3,24)25)12(2)26-7-13/h3-7,10,13-14,16-17H,9,11-12H2,1-2H3,(H,32,33,38);5-11,13,15H,12H2,1-4H3,(H,31,32,37);10-14,16H,6-9H2,1-3H3,(H,32,38);3,5,7-8,11-12,14-15H,6,9-10H2,1-2H3,(H,28,32,33,38);5-6,9-10H,7-8H2,1-4H3,(H,29,35);6-7,10-11H,5,8-9H2,1-4H3,(H,28,34)/t14-,16?,17?;15-;14-,16+;12-,14?,15?;;/m0000../s1.

What are the key properties of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(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)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(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 has a molecular weight of 3324.23 g/mol, XLogP of 12.59, 40 rotatable bonds, 6 hydrogen bond donors, and 71 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(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 is sourced from PubChem (CID 158708498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).