(5R)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-methyl-4-prop-2-enoylpiperazin-2-one

C27H26FN9O3 — CID 165391573

About (5R)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-methyl-4-prop-2-enoylpiperazin-2-one

(5R)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-methyl-4-prop-2-enoylpiperazin-2-one (PubChem CID 165391573) has the molecular formula C27H26FN9O3 and a molecular weight of 543.56 g/mol. Its IUPAC name is (5R)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-methyl-4-prop-2-enoylpiperazin-2-one.

Molecular Properties

• Compound Name: (5R)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-methyl-4-prop-2-enoylpiperazin-2-one
• PubChem CID: 165391573
• Molecular Formula: C27H26FN9O3
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.21
• IUPAC Name: (5R)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-methyl-4-prop-2-enoylpiperazin-2-one
• SMILES: C=CC(=O)N1CC(=O)N(c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C[C@H]1C
• InChI: InChI=1S/C27H26FN9O3/c1-5-23(38)36-15-24(39)37(13-17(36)3)25-20(12-30-26(34-25)33-19-11-31-35(4)14-19)18-6-7-22(21(28)10-18)40-27-29-9-8-16(2)32-27/h5-12,14,17H,1,13,15H2,2-4H3,(H,30,33,34)/t17-/m1/s1
• InChIKey: IFKKPFILRJVERU-QGZVFWFLSA-N
• XLogP: 3.40
• TPSA: 131.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-methyl-4-prop-2-enoylpiperazin-2-one?

The IUPAC name of (5R)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-methyl-4-prop-2-enoylpiperazin-2-one (CID 165391573) is (5R)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-methyl-4-prop-2-enoylpiperazin-2-one.

What is the SMILES notation for (5R)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-methyl-4-prop-2-enoylpiperazin-2-one?

The canonical SMILES for (5R)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-methyl-4-prop-2-enoylpiperazin-2-one is C=CC(=O)N1CC(=O)N(c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C[C@H]1C.

What is the InChIKey of (5R)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-methyl-4-prop-2-enoylpiperazin-2-one?

The InChIKey is IFKKPFILRJVERU-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H26FN9O3/c1-5-23(38)36-15-24(39)37(13-17(36)3)25-20(12-30-26(34-25)33-19-11-31-35(4)14-19)18-6-7-22(21(28)10-18)40-27-29-9-8-16(2)32-27/h5-12,14,17H,1,13,15H2,2-4H3,(H,30,33,34)/t17-/m1/s1.

What are the key properties of (5R)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-methyl-4-prop-2-enoylpiperazin-2-one?

(5R)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-methyl-4-prop-2-enoylpiperazin-2-one has a molecular weight of 543.56 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-methyl-4-prop-2-enoylpiperazin-2-one is sourced from PubChem (CID 165391573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).