(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine

C26H25F4N7O — CID 166122547

About (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine

(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine (PubChem CID 166122547) has the molecular formula C26H25F4N7O and a molecular weight of 527.53 g/mol. Its IUPAC name is (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine.

Molecular Properties

• Compound Name: (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine
• PubChem CID: 166122547
• Molecular Formula: C26H25F4N7O
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.21
• IUPAC Name: (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine
• SMILES: Cc1nc2nc(N3C[C@@H](C)O[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(C(F)(F)F)cc3F)c2nc1C
• InChI: InChI=1S/C26H25F4N7O/c1-13-10-36(12-21(38-13)16-9-31-37(11-16)18-5-6-18)25-34-22(23-24(35-25)33-15(3)14(2)32-23)19-7-4-17(8-20(19)27)26(28,29)30/h4,7-9,11,13,18,21H,5-6,10,12H2,1-3H3/t13-,21-/m1/s1
• InChIKey: DQEMOEMMNRWETL-LRTDBIEQSA-N
• XLogP: 5.36
• TPSA: 81.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine?

The IUPAC name of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine (CID 166122547) is (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine.

What is the SMILES notation for (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine?

The canonical SMILES for (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine is Cc1nc2nc(N3C[C@@H](C)O[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(C(F)(F)F)cc3F)c2nc1C.

What is the InChIKey of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine?

The InChIKey is DQEMOEMMNRWETL-LRTDBIEQSA-N. The full InChI is InChI=1S/C26H25F4N7O/c1-13-10-36(12-21(38-13)16-9-31-37(11-16)18-5-6-18)25-34-22(23-24(35-25)33-15(3)14(2)32-23)19-7-4-17(8-20(19)27)26(28,29)30/h4,7-9,11,13,18,21H,5-6,10,12H2,1-3H3/t13-,21-/m1/s1.

What are the key properties of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine?

(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine has a molecular weight of 527.53 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine is sourced from PubChem (CID 166122547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).