5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one

C₂₄H₂₂F₄N₆O₂ — CID 166830777

About 5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one

5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 166830777) has the molecular formula C₂₄H₂₂F₄N₆O₂ and a molecular weight of 502.47 g/mol. Its IUPAC name is 5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 166830777
• Molecular Formula: C₂₄H₂₂F₄N₆O₂
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.17
• IUPAC Name: 5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1nc2cc(N3CCO[C@H](c4cnn(C)c4)C3)nc(-c3ccc(C(F)(F)F)cc3F)c2c(=O)n1C
• InChI: InChI=1S/C24H22F4N6O2/c1-13-30-18-9-20(34-6-7-36-19(12-34)14-10-29-32(2)11-14)31-22(21(18)23(35)33(13)3)16-5-4-15(8-17(16)25)24(26,27)28/h4-5,8-11,19H,6-7,12H2,1-3H3/t19-/m0/s1
• InChIKey: DBCWLTUKPNFISU-IBGZPJMESA-N
• XLogP: 3.77
• TPSA: 78.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one (CID 166830777) is 5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one is Cc1nc2cc(N3CCO[C@H](c4cnn(C)c4)C3)nc(-c3ccc(C(F)(F)F)cc3F)c2c(=O)n1C.

What is the InChIKey of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is DBCWLTUKPNFISU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22F4N6O2/c1-13-30-18-9-20(34-6-7-36-19(12-34)14-10-29-32(2)11-14)31-22(21(18)23(35)33(13)3)16-5-4-15(8-17(16)25)24(26,27)28/h4-5,8-11,19H,6-7,12H2,1-3H3/t19-/m0/s1.

What are the key properties of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one?

5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 502.47 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 166830777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166830777 — identifiers, structure, computed properties (public domain)

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