2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide

C23H21F3N8O5 — CID 118961058

About 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide

2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 118961058) has the molecular formula C23H21F3N8O5 and a molecular weight of 546.47 g/mol. Its IUPAC name is 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
• PubChem CID: 118961058
• Molecular Formula: C23H21F3N8O5
• Molecular Weight: 546.47 g/mol
• Exact Mass: 546.16
• IUPAC Name: 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
• SMILES: COCC(=O)Cn1c(=O)c2c(ncn2C(C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O
• InChI: InChI=1S/C23H21F3N8O5/c1-12(34-11-29-18-17(34)20(37)33(22(38)32(18)2)9-14(35)10-39-3)19(36)31-16-6-4-5-15(30-16)13-7-27-21(28-8-13)23(24,25)26/h4-8,11-12H,9-10H2,1-3H3,(H,30,31,36)
• InChIKey: UIOBCEWGNQAZGR-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 155.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.47
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?

The IUPAC name of 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 118961058) is 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.

What is the SMILES notation for 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?

The canonical SMILES for 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is COCC(=O)Cn1c(=O)c2c(ncn2C(C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O.

What is the InChIKey of 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?

The InChIKey is UIOBCEWGNQAZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O5/c1-12(34-11-29-18-17(34)20(37)33(22(38)32(18)2)9-14(35)10-39-3)19(36)31-16-6-4-5-15(30-16)13-7-27-21(28-8-13)23(24,25)26/h4-8,11-12H,9-10H2,1-3H3,(H,30,31,36).

What are the key properties of 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?

2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 546.47 g/mol, XLogP of 1.18, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 118961058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).