(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide

C114H103ClF5N41O17S2 — CID 157420675

About (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide

(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide (PubChem CID 157420675) has the molecular formula C114H103ClF5N41O17S2 and a molecular weight of 2513.92 g/mol. Its IUPAC name is (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide
• PubChem CID: 157420675
• Molecular Formula: C114H103ClF5N41O17S2
• Molecular Weight: 2513.92 g/mol
• Exact Mass: 2511.75
• IUPAC Name: (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide
• SMILES: CC(=O)Cn1c(=O)c2c(nc(C)n2CC(=O)Nc2cccc(-c3ccc(Cl)cc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)c(F)c3)n2)n(C)c1=O.C[C@@H](C(=O)Nc1cccc(-c2cnc(N3CC4CC4C3)nc2)n1)n1cnc2c1c(=O)n(CC#N)c(=O)n2C.Cn1c(=O)n(CC#N)c(=O)c2c1ncn2CC(=O)Nc1cccc(-c2cnc(C(C)(F)F)nc2)n1.Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1csc(-c2cnc(C(C)(F)F)nc2)n1
• InChI: InChI=1S/C25H24N10O3.C23H21ClN6O4.C23H19F2N9O3S.C22H22FN7O4S.C21H17F2N9O3/c1-14(35-13-29-21-20(35)23(37)34(7-6-26)25(38)32(21)2)22(36)31-19-5-3-4-18(30-19)17-9-27-24(28-10-17)33-11-15-8-16(15)12-33;1-13(31)11-30-22(33)20-21(28(3)23(30)34)25-14(2)29(20)12-19(32)27-18-6-4-5-17(26-18)15-7-9-16(24)10-8-15;1-23(24,25)21-27-7-13(8-28-21)19-31-15(11-38-19)30-16(35)10-33-12-29-18-17(33)20(36)34(22(37)32(18)2)9-14-5-3-4-6-26-14;1-5-14(31)8-29-21(33)17-18(28(4)22(29)34)25-10-30(17)12(3)19(32)26-16-9-35-20(27-16)13-6-15(23)11(2)24-7-13;1-21(22,23)19-25-8-12(9-26-19)13-4-3-5-14(28-13)29-15(33)10-31-11-27-17-16(31)18(34)32(7-6-24)20(35)30(17)2/h3-5,9-10,13-16H,7-8,11-12H2,1-2H3,(H,30,31,36);4-10H,11-12H2,1-3H3,(H,26,27,32);3-8,11-12H,9-10H2,1-2H3,(H,30,35);6-7,9-10,12H,5,8H2,1-4H3,(H,26,32);3-5,8-9,11H,7,10H2,1-2H3,(H,28,29,33)/t14-,15?,16?;;;12-;/m0..0./s1
• InChIKey: BPJCTLLPKSGXPQ-WLEVPBATSA-N
• XLogP: 8.14
• TPSA: 707.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 55
• Rotatable Bonds: 32
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2513.92
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	55

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?

The IUPAC name of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide (CID 157420675) is (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide.

What is the SMILES notation for (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?

The canonical SMILES for (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide is CC(=O)Cn1c(=O)c2c(nc(C)n2CC(=O)Nc2cccc(-c3ccc(Cl)cc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)c(F)c3)n2)n(C)c1=O.C[C@@H](C(=O)Nc1cccc(-c2cnc(N3CC4CC4C3)nc2)n1)n1cnc2c1c(=O)n(CC#N)c(=O)n2C.Cn1c(=O)n(CC#N)c(=O)c2c1ncn2CC(=O)Nc1cccc(-c2cnc(C(C)(F)F)nc2)n1.Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1csc(-c2cnc(C(C)(F)F)nc2)n1.

What is the InChIKey of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?

The InChIKey is BPJCTLLPKSGXPQ-WLEVPBATSA-N. The full InChI is InChI=1S/C25H24N10O3.C23H21ClN6O4.C23H19F2N9O3S.C22H22FN7O4S.C21H17F2N9O3/c1-14(35-13-29-21-20(35)23(37)34(7-6-26)25(38)32(21)2)22(36)31-19-5-3-4-18(30-19)17-9-27-24(28-10-17)33-11-15-8-16(15)12-33;1-13(31)11-30-22(33)20-21(28(3)23(30)34)25-14(2)29(20)12-19(32)27-18-6-4-5-17(26-18)15-7-9-16(24)10-8-15;1-23(24,25)21-27-7-13(8-28-21)19-31-15(11-38-19)30-16(35)10-33-12-29-18-17(33)20(36)34(22(37)32(18)2)9-14-5-3-4-6-26-14;1-5-14(31)8-29-21(33)17-18(28(4)22(29)34)25-10-30(17)12(3)19(32)26-16-9-35-20(27-16)13-6-15(23)11(2)24-7-13;1-21(22,23)19-25-8-12(9-26-19)13-4-3-5-14(28-13)29-15(33)10-31-11-27-17-16(31)18(34)32(7-6-24)20(35)30(17)2/h3-5,9-10,13-16H,7-8,11-12H2,1-2H3,(H,30,31,36);4-10H,11-12H2,1-3H3,(H,26,27,32);3-8,11-12H,9-10H2,1-2H3,(H,30,35);6-7,9-10,12H,5,8H2,1-4H3,(H,26,32);3-5,8-9,11H,7,10H2,1-2H3,(H,28,29,33)/t14-,15?,16?;;;12-;/m0..0./s1.

What are the key properties of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?

(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide has a molecular weight of 2513.92 g/mol, XLogP of 8.14, 32 rotatable bonds, 5 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide is sourced from PubChem (CID 157420675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).