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

C25H24F3N9O4 — CID 139269377

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

(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide (PubChem CID 139269377) has the molecular formula C25H24F3N9O4 and a molecular weight of 571.52 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide
• PubChem CID: 139269377
• Molecular Formula: C25H24F3N9O4
• Molecular Weight: 571.52 g/mol
• Exact Mass: 571.19
• IUPAC Name: (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide
• SMILES: Cc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3ccnc(-c4cnc(C(F)(F)F)c(C)c4)n3)N(C)C2=O)no1
• InChI: InChI=1S/C25H24F3N9O4/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/h5-9,11,14,18,21H,10H2,1-4H3,(H,29,32,33,38)/t14-,18?,21?/m0/s1
• InChIKey: TYWWCCZKTBWSRR-DFLTZVLMSA-N
• XLogP: 2.62
• TPSA: 150.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide (CID 139269377) is (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide.

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

The canonical SMILES for (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide is Cc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3ccnc(-c4cnc(C(F)(F)F)c(C)c4)n3)N(C)C2=O)no1.

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

The InChIKey is TYWWCCZKTBWSRR-DFLTZVLMSA-N. The full InChI is InChI=1S/C25H24F3N9O4/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/h5-9,11,14,18,21H,10H2,1-4H3,(H,29,32,33,38)/t14-,18?,21?/m0/s1.

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

(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide has a molecular weight of 571.52 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 139269377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).