6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-8-(2,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one

C25H22F5N7O2 — CID 170711577

About 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-8-(2,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one

6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-8-(2,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 170711577) has the molecular formula C25H22F5N7O2 and a molecular weight of 547.49 g/mol. Its IUPAC name is 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-8-(2,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-8-(2,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
• PubChem CID: 170711577
• Molecular Formula: C25H22F5N7O2
• Molecular Weight: 547.49 g/mol
• Exact Mass: 547.18
• IUPAC Name: 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-8-(2,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
• SMILES: C[C@@H]1CN(c2nc(-c3ccc(F)cc3F)c3nc(C(F)(F)F)n(C)c(=O)c3n2)C[C@H](c2cnn(C3CC3)c2)O1
• InChI: InChI=1S/C25H22F5N7O2/c1-12-9-36(11-18(39-12)13-8-31-37(10-13)15-4-5-15)24-33-19(16-6-3-14(26)7-17(16)27)20-21(34-24)22(38)35(2)23(32-20)25(28,29)30/h3,6-8,10,12,15,18H,4-5,9,11H2,1-2H3/t12-,18-/m1/s1
• InChIKey: JUGPNOBTJGDXQF-KZULUSFZSA-N
• XLogP: 4.19
• TPSA: 90.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-8-(2,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-8-(2,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one (CID 170711577) is 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-8-(2,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-8-(2,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-8-(2,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one is C[C@@H]1CN(c2nc(-c3ccc(F)cc3F)c3nc(C(F)(F)F)n(C)c(=O)c3n2)C[C@H](c2cnn(C3CC3)c2)O1.

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

The InChIKey is JUGPNOBTJGDXQF-KZULUSFZSA-N. The full InChI is InChI=1S/C25H22F5N7O2/c1-12-9-36(11-18(39-12)13-8-31-37(10-13)15-4-5-15)24-33-19(16-6-3-14(26)7-17(16)27)20-21(34-24)22(38)35(2)23(32-20)25(28,29)30/h3,6-8,10,12,15,18H,4-5,9,11H2,1-2H3/t12-,18-/m1/s1.

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

6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-8-(2,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 547.49 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-8-(2,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 170711577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).