2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide

C63H68FN21O9S — CID 161360830

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide (PubChem CID 161360830) has the molecular formula C63H68FN21O9S and a molecular weight of 1314.44 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
• PubChem CID: 161360830
• Molecular Formula: C63H68FN21O9S
• Molecular Weight: 1314.44 g/mol
• Exact Mass: 1313.52
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
• SMILES: CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.C[C@H]1CCCN1c1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1F.C[C@H]1CCCN1c1ncc(-c2cccc(NC(=O)Cn3cnc4[nH]c(=O)n(C)c(=O)c43)n2)cn1
• InChI: InChI=1S/C23H24FN7O3S.C22H23N9O3.C18H21N5O3/c1-13-5-4-8-31(13)17-7-6-14(9-15(17)24)16-11-35-22(26-16)27-18(32)10-30-12-25-20-19(30)21(33)29(3)23(34)28(20)2;1-13-5-4-8-31(13)21-23-9-14(10-24-21)15-6-3-7-16(26-15)27-17(32)11-30-12-25-19-18(30)20(33)29(2)22(34)28-19;1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,26,27,32);3,6-7,9-10,12-13H,4-5,8,11H2,1-2H3,(H,28,34)(H,26,27,32);5-8,10-11H,9H2,1-4H3,(H,20,24)/t2*13-;/m00./s1
• InChIKey: VPDNILSGSCFQIK-DHHADUQMSA-N
• XLogP: 4.42
• TPSA: 341.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1314.44
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?

The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide (CID 161360830) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide.

What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?

The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide is CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.C[C@H]1CCCN1c1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1F.C[C@H]1CCCN1c1ncc(-c2cccc(NC(=O)Cn3cnc4[nH]c(=O)n(C)c(=O)c43)n2)cn1.

What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?

The InChIKey is VPDNILSGSCFQIK-DHHADUQMSA-N. The full InChI is InChI=1S/C23H24FN7O3S.C22H23N9O3.C18H21N5O3/c1-13-5-4-8-31(13)17-7-6-14(9-15(17)24)16-11-35-22(26-16)27-18(32)10-30-12-25-20-19(30)21(33)29(3)23(34)28(20)2;1-13-5-4-8-31(13)21-23-9-14(10-24-21)15-6-3-7-16(26-15)27-17(32)11-30-12-25-19-18(30)20(33)29(2)22(34)28-19;1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,26,27,32);3,6-7,9-10,12-13H,4-5,8,11H2,1-2H3,(H,28,34)(H,26,27,32);5-8,10-11H,9H2,1-4H3,(H,20,24)/t2*13-;/m00./s1.

What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide has a molecular weight of 1314.44 g/mol, XLogP of 4.42, 14 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 161360830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).