2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide

C25H24F3N9O4 — CID 118961349

About 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide

2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide (PubChem CID 118961349) has the molecular formula C25H24F3N9O4 and a molecular weight of 571.52 g/mol. Its IUPAC name is 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
• PubChem CID: 118961349
• Molecular Formula: C25H24F3N9O4
• Molecular Weight: 571.52 g/mol
• Exact Mass: 571.19
• IUPAC Name: 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(N4CCCC4C(F)(F)F)nc3)n2)n(C)c1=O
• InChI: InChI=1S/C25H24F3N9O4/c1-14(38)11-37-22(40)20-21(34(2)24(37)41)31-13-35(20)12-19(39)33-18-7-3-5-16(32-18)15-9-29-23(30-10-15)36-8-4-6-17(36)25(26,27)28/h3,5,7,9-10,13,17H,4,6,8,11-12H2,1-2H3,(H,32,33,39)
• InChIKey: GRYCSQXMCQAXTH-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 149.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?

The IUPAC name of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide (CID 118961349) is 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide.

What is the SMILES notation for 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?

The canonical SMILES for 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide is CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(N4CCCC4C(F)(F)F)nc3)n2)n(C)c1=O.

What is the InChIKey of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?

The InChIKey is GRYCSQXMCQAXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N9O4/c1-14(38)11-37-22(40)20-21(34(2)24(37)41)31-13-35(20)12-19(39)33-18-7-3-5-16(32-18)15-9-29-23(30-10-15)36-8-4-6-17(36)25(26,27)28/h3,5,7,9-10,13,17H,4,6,8,11-12H2,1-2H3,(H,32,33,39).

What are the key properties of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?

2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide has a molecular weight of 571.52 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118961349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).