1-bromopentan-2-one;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide

C48H47BrF6N16O8 — CID 159565837

About 1-bromopentan-2-one;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide

1-bromopentan-2-one;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 159565837) has the molecular formula C48H47BrF6N16O8 and a molecular weight of 1169.90 g/mol. Its IUPAC name is 1-bromopentan-2-one;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 1-bromopentan-2-one;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
• PubChem CID: 159565837
• Molecular Formula: C48H47BrF6N16O8
• Molecular Weight: 1169.90 g/mol
• Exact Mass: 1168.29
• IUPAC Name: 1-bromopentan-2-one;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
• SMILES: CCCC(=O)CBr.CCCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O.C[C@@H](C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C24H23F3N8O4.C19H15F3N8O3.C5H9BrO/c1-4-6-15(36)11-34-21(38)18-19(33(3)23(34)39)30-12-35(18)13(2)20(37)32-17-8-5-7-16(31-17)14-9-28-22(29-10-14)24(25,26)27;1-9(30-8-25-14-13(30)16(32)28-18(33)29(14)2)15(31)27-12-5-3-4-11(26-12)10-6-23-17(24-7-10)19(20,21)22;1-2-3-5(7)4-6/h5,7-10,12-13H,4,6,11H2,1-3H3,(H,31,32,37);3-9H,1-2H3,(H,26,27,31)(H,28,32,33);2-4H2,1H3/t13-;9-;/m00./s1
• InChIKey: MHELDFFIURWIHV-BUFFXOTCSA-N
• XLogP: 5.58
• TPSA: 304.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.90
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromopentan-2-one;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?

The IUPAC name of 1-bromopentan-2-one;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 159565837) is 1-bromopentan-2-one;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.

What is the SMILES notation for 1-bromopentan-2-one;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?

The canonical SMILES for 1-bromopentan-2-one;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is CCCC(=O)CBr.CCCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O.C[C@@H](C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)[nH]c(=O)n2C.

What is the InChIKey of 1-bromopentan-2-one;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?

The InChIKey is MHELDFFIURWIHV-BUFFXOTCSA-N. The full InChI is InChI=1S/C24H23F3N8O4.C19H15F3N8O3.C5H9BrO/c1-4-6-15(36)11-34-21(38)18-19(33(3)23(34)39)30-12-35(18)13(2)20(37)32-17-8-5-7-16(31-17)14-9-28-22(29-10-14)24(25,26)27;1-9(30-8-25-14-13(30)16(32)28-18(33)29(14)2)15(31)27-12-5-3-4-11(26-12)10-6-23-17(24-7-10)19(20,21)22;1-2-3-5(7)4-6/h5,7-10,12-13H,4,6,11H2,1-3H3,(H,31,32,37);3-9H,1-2H3,(H,26,27,31)(H,28,32,33);2-4H2,1H3/t13-;9-;/m00./s1.

What are the key properties of 1-bromopentan-2-one;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?

1-bromopentan-2-one;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 1169.90 g/mol, XLogP of 5.58, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromopentan-2-one;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 159565837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).