6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one

C26H24F4N6O2 — CID 168887444

About 6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one

6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one (PubChem CID 168887444) has the molecular formula C26H24F4N6O2 and a molecular weight of 528.51 g/mol. Its IUPAC name is 6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
• PubChem CID: 168887444
• Molecular Formula: C26H24F4N6O2
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.19
• IUPAC Name: 6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
• SMILES: Cc1nc2c(-c3ccc(C(F)(F)F)cc3F)nc([C@@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc2c(=O)n1C
• InChI: InChI=1S/C26H24F4N6O2/c1-13-32-22-21(18-6-3-16(10-19(18)27)26(28,29)30)33-24(34-23(22)25(37)35(13)2)14-7-8-38-20(9-14)15-11-31-36(12-15)17-4-5-17/h3,6,10-12,14,17,20H,4-5,7-9H2,1-2H3/t14-,20-/m1/s1
• InChIKey: POBQQWFYSNSCDO-JLTOFOAXSA-N
• XLogP: 5.02
• TPSA: 87.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one (CID 168887444) is 6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one is Cc1nc2c(-c3ccc(C(F)(F)F)cc3F)nc([C@@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc2c(=O)n1C.

What is the InChIKey of 6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one?

The InChIKey is POBQQWFYSNSCDO-JLTOFOAXSA-N. The full InChI is InChI=1S/C26H24F4N6O2/c1-13-32-22-21(18-6-3-16(10-19(18)27)26(28,29)30)33-24(34-23(22)25(37)35(13)2)14-7-8-38-20(9-14)15-11-31-36(12-15)17-4-5-17/h3,6,10-12,14,17,20H,4-5,7-9H2,1-2H3/t14-,20-/m1/s1.

What are the key properties of 6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one?

6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 528.51 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 168887444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).