(2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide

C126H125F6N41O19 — CID 161036088

About (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide

(2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 161036088) has the molecular formula C126H125F6N41O19 and a molecular weight of 2631.64 g/mol. Its IUPAC name is (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
• PubChem CID: 161036088
• Molecular Formula: C126H125F6N41O19
• Molecular Weight: 2631.64 g/mol
• Exact Mass: 2630.00
• IUPAC Name: (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
• SMILES: CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C(C)(F)F)c(C)c3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C(C)(F)F)c(C)c3)n2)n(C)c1=O.Cc1ncc(-c2cccc(NC(=O)[C@H](C)n3cnc4c3c(=O)n(Cc3ccon3)c(=O)n4C)n2)cc1C(C)(F)F.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CCC[C@H]4C)nc3)n2)n(C)c1=O
• InChI: InChI=1S/C26H24F2N8O4.C26H27N9O4.C25H25F2N7O4.C25H26N10O3.C24H23F2N7O4/c1-14-18(26(3,27)28)10-16(11-29-14)19-6-5-7-20(31-19)32-23(37)15(2)36-13-30-22-21(36)24(38)35(25(39)34(22)4)12-17-8-9-40-33-17;1-14(36)10-34-25(38)21-23(32(3)26(34)39)29-13-35(21)15(2)24(37)31-19-6-7-27-22(30-19)16-4-5-20(28-9-16)33-11-17-8-18(17)12-33;1-5-16(35)11-34-23(37)20-22(32(4)24(34)38)29-13-33(20)12-19(36)31-18-8-6-7-17(30-18)15-9-14(2)21(28-10-15)25(3,26)27;1-15-7-6-10-33(15)24-27-11-17(12-28-24)18-8-5-9-19(30-18)31-22(36)16(2)34-14-29-21-20(34)23(37)35(13-26-3)25(38)32(21)4;1-13-8-15(9-27-20(13)24(3,25)26)16-6-5-7-17(29-16)30-18(35)11-32-12-28-21-19(32)22(36)33(10-14(2)34)23(37)31(21)4/h5-11,13,15H,12H2,1-4H3,(H,31,32,37);4-7,9,13,15,17-18H,8,10-12H2,1-3H3,(H,27,30,31,37);6-10,13H,5,11-12H2,1-4H3,(H,30,31,36);5,8-9,11-12,14-16H,6-7,10,13H2,1-2,4H3,(H,30,31,36);5-9,12H,10-11H2,1-4H3,(H,29,30,35)/t15-;15-,17?,18?;;15-,16+;/m00.1./s1
• InChIKey: UAGPOASJQZDHBX-ZCHHFHTQSA-N
• XLogP: 10.21
• TPSA: 697.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 54
• Rotatable Bonds: 35
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2631.64
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?

The IUPAC name of (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 161036088) is (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide.

What is the SMILES notation for (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?

The canonical SMILES for (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide is CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C(C)(F)F)c(C)c3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C(C)(F)F)c(C)c3)n2)n(C)c1=O.Cc1ncc(-c2cccc(NC(=O)[C@H](C)n3cnc4c3c(=O)n(Cc3ccon3)c(=O)n4C)n2)cc1C(C)(F)F.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CCC[C@H]4C)nc3)n2)n(C)c1=O.

What is the InChIKey of (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?

The InChIKey is UAGPOASJQZDHBX-ZCHHFHTQSA-N. The full InChI is InChI=1S/C26H24F2N8O4.C26H27N9O4.C25H25F2N7O4.C25H26N10O3.C24H23F2N7O4/c1-14-18(26(3,27)28)10-16(11-29-14)19-6-5-7-20(31-19)32-23(37)15(2)36-13-30-22-21(36)24(38)35(25(39)34(22)4)12-17-8-9-40-33-17;1-14(36)10-34-25(38)21-23(32(3)26(34)39)29-13-35(21)15(2)24(37)31-19-6-7-27-22(30-19)16-4-5-20(28-9-16)33-11-17-8-18(17)12-33;1-5-16(35)11-34-23(37)20-22(32(4)24(34)38)29-13-33(20)12-19(36)31-18-8-6-7-17(30-18)15-9-14(2)21(28-10-15)25(3,26)27;1-15-7-6-10-33(15)24-27-11-17(12-28-24)18-8-5-9-19(30-18)31-22(36)16(2)34-14-29-21-20(34)23(37)35(13-26-3)25(38)32(21)4;1-13-8-15(9-27-20(13)24(3,25)26)16-6-5-7-17(29-16)30-18(35)11-32-12-28-21-19(32)22(36)33(10-14(2)34)23(37)31(21)4/h5-11,13,15H,12H2,1-4H3,(H,31,32,37);4-7,9,13,15,17-18H,8,10-12H2,1-3H3,(H,27,30,31,37);6-10,13H,5,11-12H2,1-4H3,(H,30,31,36);5,8-9,11-12,14-16H,6-7,10,13H2,1-2,4H3,(H,30,31,36);5-9,12H,10-11H2,1-4H3,(H,29,30,35)/t15-;15-,17?,18?;;15-,16+;/m00.1./s1.

What are the key properties of (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?

(2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 2631.64 g/mol, XLogP of 10.21, 35 rotatable bonds, 5 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 161036088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).