DKYYGFZGWOBJJJ-ONEGZZNKSA-N

C₂₁H₁₈F₃N₉O₂ — CID 118120257

About DKYYGFZGWOBJJJ-ONEGZZNKSA-N

DKYYGFZGWOBJJJ-ONEGZZNKSA-N (PubChem CID 118120257) has the molecular formula C₂₁H₁₈F₃N₉O₂ and a molecular weight of 485.43 g/mol. Its IUPAC name is (E)-3-(4-methoxy-7-methyl-6-pyrimidin-5-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: DKYYGFZGWOBJJJ-ONEGZZNKSA-N
• PubChem CID: 118120257
• Molecular Formula: C₂₁H₁₈F₃N₉O₂
• Molecular Weight: 485.43 g/mol
• Exact Mass: 485.15
• IUPAC Name: (E)-3-(4-methoxy-7-methyl-6-pyrimidin-5-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
• SMILES: COc1ncnc2c1c(/C=C/C(=O)N1CCn3c(nnc3C(F)(F)F)C1)c(-c1cncnc1)n2C
• InChI: InChI=1S/C21H18F3N9O2/c1-31-17(12-7-25-10-26-8-12)13(16-18(31)27-11-28-19(16)35-2)3-4-15(34)32-5-6-33-14(9-32)29-30-20(33)21(22,23)24/h3-4,7-8,10-11H,5-6,9H2,1-2H3/b4-3+
• InChIKey: DKYYGFZGWOBJJJ-ONEGZZNKSA-N
• XLogP: 2.10
• TPSA: 116.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.43
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of DKYYGFZGWOBJJJ-ONEGZZNKSA-N?

The IUPAC name of DKYYGFZGWOBJJJ-ONEGZZNKSA-N (CID 118120257) is (E)-3-(4-methoxy-7-methyl-6-pyrimidin-5-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

What is the SMILES notation for DKYYGFZGWOBJJJ-ONEGZZNKSA-N?

The canonical SMILES for DKYYGFZGWOBJJJ-ONEGZZNKSA-N is COc1ncnc2c1c(/C=C/C(=O)N1CCn3c(nnc3C(F)(F)F)C1)c(-c1cncnc1)n2C.

What is the InChIKey of DKYYGFZGWOBJJJ-ONEGZZNKSA-N?

The InChIKey is DKYYGFZGWOBJJJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H18F3N9O2/c1-31-17(12-7-25-10-26-8-12)13(16-18(31)27-11-28-19(16)35-2)3-4-15(34)32-5-6-33-14(9-32)29-30-20(33)21(22,23)24/h3-4,7-8,10-11H,5-6,9H2,1-2H3/b4-3+.

What are the key properties of DKYYGFZGWOBJJJ-ONEGZZNKSA-N?

DKYYGFZGWOBJJJ-ONEGZZNKSA-N has a molecular weight of 485.43 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for DKYYGFZGWOBJJJ-ONEGZZNKSA-N is sourced from PubChem (CID 118120257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118120257 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.