7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C32H32F2N6O2 — CID 168724555

About 7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 168724555) has the molecular formula C32H32F2N6O2 and a molecular weight of 572.66 g/mol. Its IUPAC name is 7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 168724555
• Molecular Formula: C32H32F2N6O2
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.27
• IUPAC Name: 7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: [2H]C([2H])=Cc1cccc(F)c1-c1nc2c(cc1F)c(N1CCN(C(=O)C=C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C
• InChI: InChI=1S/C32H32F2N6O2/c1-7-21-10-9-11-23(33)26(21)28-24(34)16-22-30(39-15-14-38(17-20(39)6)25(41)8-2)37-32(42)40(31(22)36-28)29-19(5)12-13-35-27(29)18(3)4/h7-13,16,18,20H,1-2,14-15,17H2,3-6H3/t20-/m0/s1/i1D2
• InChIKey: YQTOSBBGFOEGEH-IENICICBSA-N
• XLogP: 5.42
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 168724555) is 7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is [2H]C([2H])=Cc1cccc(F)c1-c1nc2c(cc1F)c(N1CCN(C(=O)C=C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C.

What is the InChIKey of 7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is YQTOSBBGFOEGEH-IENICICBSA-N. The full InChI is InChI=1S/C32H32F2N6O2/c1-7-21-10-9-11-23(33)26(21)28-24(34)16-22-30(39-15-14-38(17-20(39)6)25(41)8-2)37-32(42)40(31(22)36-28)29-19(5)12-13-35-27(29)18(3)4/h7-13,16,18,20H,1-2,14-15,17H2,3-6H3/t20-/m0/s1/i1D2.

What are the key properties of 7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 572.66 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 168724555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).