(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide

C24H22F3N7O4 — CID 118961228

About (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (PubChem CID 118961228) has the molecular formula C24H22F3N7O4 and a molecular weight of 529.48 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
• PubChem CID: 118961228
• Molecular Formula: C24H22F3N7O4
• Molecular Weight: 529.48 g/mol
• Exact Mass: 529.17
• IUPAC Name: (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
• SMILES: CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3ccc(C(F)(F)F)nc3)n2)n(C)c1=O
• InChI: InChI=1S/C24H22F3N7O4/c1-4-15(35)11-33-22(37)19-20(32(3)23(33)38)29-12-34(19)13(2)21(36)31-18-7-5-6-16(30-18)14-8-9-17(28-10-14)24(25,26)27/h5-10,12-13H,4,11H2,1-3H3,(H,30,31,36)/t13-/m0/s1
• InChIKey: DMPLNEADYRKQRX-ZDUSSCGKSA-N
• XLogP: 2.55
• TPSA: 133.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.48
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?

The IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (CID 118961228) is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.

What is the SMILES notation for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?

The canonical SMILES for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3ccc(C(F)(F)F)nc3)n2)n(C)c1=O.

What is the InChIKey of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?

The InChIKey is DMPLNEADYRKQRX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H22F3N7O4/c1-4-15(35)11-33-22(37)19-20(32(3)23(33)38)29-12-34(19)13(2)21(36)31-18-7-5-6-16(30-18)14-8-9-17(28-10-14)24(25,26)27/h5-10,12-13H,4,11H2,1-3H3,(H,30,31,36)/t13-/m0/s1.

What are the key properties of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide has a molecular weight of 529.48 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 118961228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).