2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide

C25H22F3N9O4 — CID 118961212

About 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide

2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide (PubChem CID 118961212) has the molecular formula C25H22F3N9O4 and a molecular weight of 569.50 g/mol. Its IUPAC name is 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide.

Molecular Properties

• Compound Name: 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide
• PubChem CID: 118961212
• Molecular Formula: C25H22F3N9O4
• Molecular Weight: 569.50 g/mol
• Exact Mass: 569.17
• IUPAC Name: 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide
• SMILES: Cc1cc(Cn2c(=O)c3c(ncn3C(C)C(=O)Nc3ccnc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)no1
• InChI: InChI=1S/C25H22F3N9O4/c1-12-7-15(9-30-19(12)25(26,27)28)20-29-6-5-17(32-20)33-22(38)14(3)37-11-31-21-18(37)23(39)36(24(40)35(21)4)10-16-8-13(2)41-34-16/h5-9,11,14H,10H2,1-4H3,(H,29,32,33,38)
• InChIKey: GAQUJPITFFKFQG-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 155.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide?

The IUPAC name of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide (CID 118961212) is 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide.

What is the SMILES notation for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide?

The canonical SMILES for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide is Cc1cc(Cn2c(=O)c3c(ncn3C(C)C(=O)Nc3ccnc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)no1.

What is the InChIKey of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide?

The InChIKey is GAQUJPITFFKFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N9O4/c1-12-7-15(9-30-19(12)25(26,27)28)20-29-6-5-17(32-20)33-22(38)14(3)37-11-31-21-18(37)23(39)36(24(40)35(21)4)10-16-8-13(2)41-34-16/h5-9,11,14H,10H2,1-4H3,(H,29,32,33,38).

What are the key properties of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide?

2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide has a molecular weight of 569.50 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 118961212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).