(2S)-2-[2-hydroxy-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide

C25H24F3N9O4 — CID 130467862

About (2S)-2-[2-hydroxy-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide

(2S)-2-[2-hydroxy-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (PubChem CID 130467862) has the molecular formula C25H24F3N9O4 and a molecular weight of 571.52 g/mol. Its IUPAC name is (2S)-2-[2-hydroxy-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[2-hydroxy-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
• PubChem CID: 130467862
• Molecular Formula: C25H24F3N9O4
• Molecular Weight: 571.52 g/mol
• Exact Mass: 571.19
• IUPAC Name: (2S)-2-[2-hydroxy-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
• SMILES: Cc1noc(CN2C(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4cnc(C)c(C(F)(F)F)c4)n3)N(C)C2O)n1
• InChI: InChI=1S/C25H24F3N9O4/c1-12-16(25(26,27)28)8-15(9-29-12)17-6-5-7-18(32-17)33-22(38)13(2)37-11-30-21-20(37)23(39)36(24(40)35(21)4)10-19-31-14(3)34-41-19/h5-9,11,13,24,40H,10H2,1-4H3,(H,32,33,38)/t13-,24?/m0/s1
• InChIKey: QIMJNTSEFUUZEK-LNHXHEARSA-N
• XLogP: 2.93
• TPSA: 155.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-hydroxy-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?

The IUPAC name of (2S)-2-[2-hydroxy-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (CID 130467862) is (2S)-2-[2-hydroxy-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.

What is the SMILES notation for (2S)-2-[2-hydroxy-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?

The canonical SMILES for (2S)-2-[2-hydroxy-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is Cc1noc(CN2C(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4cnc(C)c(C(F)(F)F)c4)n3)N(C)C2O)n1.

What is the InChIKey of (2S)-2-[2-hydroxy-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?

The InChIKey is QIMJNTSEFUUZEK-LNHXHEARSA-N. The full InChI is InChI=1S/C25H24F3N9O4/c1-12-16(25(26,27)28)8-15(9-29-12)17-6-5-7-18(32-17)33-22(38)13(2)37-11-30-21-20(37)23(39)36(24(40)35(21)4)10-19-31-14(3)34-41-19/h5-9,11,13,24,40H,10H2,1-4H3,(H,32,33,38)/t13-,24?/m0/s1.

What are the key properties of (2S)-2-[2-hydroxy-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?

(2S)-2-[2-hydroxy-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide has a molecular weight of 571.52 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-hydroxy-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 130467862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).