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

C26H24F4N6O3 — CID 177168736

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

6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2-fluoro-4-methoxyphenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 177168736) has the molecular formula C26H24F4N6O3 and a molecular weight of 544.51 g/mol. Its IUPAC name is 6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2-fluoro-4-methoxyphenyl)-3-methyl-2-(trifluoromethyl)pyrimido[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-methoxyphenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
• PubChem CID: 177168736
• Molecular Formula: C26H24F4N6O3
• Molecular Weight: 544.51 g/mol
• Exact Mass: 544.18
• IUPAC Name: 6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2-fluoro-4-methoxyphenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
• SMILES: COc1ccc(-c2nc([C@@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc3c(=O)n(C)c(C(F)(F)F)nc23)c(F)c1
• InChI: InChI=1S/C26H24F4N6O3/c1-35-24(37)22-21(34-25(35)26(28,29)30)20(17-6-5-16(38-2)10-18(17)27)32-23(33-22)13-7-8-39-19(9-13)14-11-31-36(12-14)15-3-4-15/h5-6,10-13,15,19H,3-4,7-9H2,1-2H3/t13-,19-/m1/s1
• InChIKey: USVZWMOUZAFZIV-BFUOFWGJSA-N
• XLogP: 4.72
• TPSA: 96.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2-fluoro-4-methoxyphenyl)-3-methyl-2-(trifluoromethyl)pyrimido[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-methoxyphenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one (CID 177168736) is 6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2-fluoro-4-methoxyphenyl)-3-methyl-2-(trifluoromethyl)pyrimido[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-methoxyphenyl)-3-methyl-2-(trifluoromethyl)pyrimido[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-methoxyphenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one is COc1ccc(-c2nc([C@@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc3c(=O)n(C)c(C(F)(F)F)nc23)c(F)c1.

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

The InChIKey is USVZWMOUZAFZIV-BFUOFWGJSA-N. The full InChI is InChI=1S/C26H24F4N6O3/c1-35-24(37)22-21(34-25(35)26(28,29)30)20(17-6-5-16(38-2)10-18(17)27)32-23(33-22)13-7-8-39-19(9-13)14-11-31-36(12-14)15-3-4-15/h5-6,10-13,15,19H,3-4,7-9H2,1-2H3/t13-,19-/m1/s1.

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

6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2-fluoro-4-methoxyphenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 544.51 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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-methoxyphenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 177168736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).