2-[3-methyl-7-[2-[[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]-2-oxoethyl]-2,6-dioxopurin-1-yl]acetic acid

C22H18F3N7O5 — CID 146289444

About 2-[3-methyl-7-[2-[[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]-2-oxoethyl]-2,6-dioxopurin-1-yl]acetic acid

2-[3-methyl-7-[2-[[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]-2-oxoethyl]-2,6-dioxopurin-1-yl]acetic acid (PubChem CID 146289444) has the molecular formula C22H18F3N7O5 and a molecular weight of 517.42 g/mol. Its IUPAC name is 2-[3-methyl-7-[2-[[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]-2-oxoethyl]-2,6-dioxopurin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-methyl-7-[2-[[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]-2-oxoethyl]-2,6-dioxopurin-1-yl]acetic acid
• PubChem CID: 146289444
• Molecular Formula: C22H18F3N7O5
• Molecular Weight: 517.42 g/mol
• Exact Mass: 517.13
• IUPAC Name: 2-[3-methyl-7-[2-[[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]-2-oxoethyl]-2,6-dioxopurin-1-yl]acetic acid
• SMILES: Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(CC(=O)O)c(=O)n4C)n2)cc1C(F)(F)F
• InChI: InChI=1S/C22H18F3N7O5/c1-11-13(22(23,24)25)6-12(7-26-11)14-4-3-5-15(28-14)29-16(33)8-31-10-27-19-18(31)20(36)32(9-17(34)35)21(37)30(19)2/h3-7,10H,8-9H2,1-2H3,(H,34,35)(H,28,29,33)
• InChIKey: OSFPRRVBFJGQFT-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 154.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-7-[2-[[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]-2-oxoethyl]-2,6-dioxopurin-1-yl]acetic acid?

The IUPAC name of 2-[3-methyl-7-[2-[[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]-2-oxoethyl]-2,6-dioxopurin-1-yl]acetic acid (CID 146289444) is 2-[3-methyl-7-[2-[[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]-2-oxoethyl]-2,6-dioxopurin-1-yl]acetic acid.

What is the SMILES notation for 2-[3-methyl-7-[2-[[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]-2-oxoethyl]-2,6-dioxopurin-1-yl]acetic acid?

The canonical SMILES for 2-[3-methyl-7-[2-[[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]-2-oxoethyl]-2,6-dioxopurin-1-yl]acetic acid is Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(CC(=O)O)c(=O)n4C)n2)cc1C(F)(F)F.

What is the InChIKey of 2-[3-methyl-7-[2-[[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]-2-oxoethyl]-2,6-dioxopurin-1-yl]acetic acid?

The InChIKey is OSFPRRVBFJGQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O5/c1-11-13(22(23,24)25)6-12(7-26-11)14-4-3-5-15(28-14)29-16(33)8-31-10-27-19-18(31)20(36)32(9-17(34)35)21(37)30(19)2/h3-7,10H,8-9H2,1-2H3,(H,34,35)(H,28,29,33).

What are the key properties of 2-[3-methyl-7-[2-[[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]-2-oxoethyl]-2,6-dioxopurin-1-yl]acetic acid?

2-[3-methyl-7-[2-[[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]-2-oxoethyl]-2,6-dioxopurin-1-yl]acetic acid has a molecular weight of 517.42 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-7-[2-[[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]-2-oxoethyl]-2,6-dioxopurin-1-yl]acetic acid is sourced from PubChem (CID 146289444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).