7-[2-(2,2-dideuterioethenyl)phenyl]-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

C₃₂H₃₃FN₆O₂ — CID 168724777

About 7-[2-(2,2-dideuterioethenyl)phenyl]-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)phenyl]-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 168724777) has the molecular formula C₃₂H₃₃FN₆O₂ and a molecular weight of 554.67 g/mol. Its IUPAC name is 7-[2-(2,2-dideuterioethenyl)phenyl]-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)phenyl]-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: 168724777
• Molecular Formula: C₃₂H₃₃FN₆O₂
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.28
• IUPAC Name: 7-[2-(2,2-dideuterioethenyl)phenyl]-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])=Cc1ccccc1-c1nc2c(cc1F)c(N1CCN(C(=O)C=C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C
• InChI: InChI=1S/C32H33FN6O2/c1-7-22-11-9-10-12-23(22)28-25(33)17-24-30(38-16-15-37(18-21(38)6)26(40)8-2)36-32(41)39(31(24)35-28)29-20(5)13-14-34-27(29)19(3)4/h7-14,17,19,21H,1-2,15-16,18H2,3-6H3/t21-/m0/s1/i1D2
• InChIKey: YBSPZSUWLXNIBP-DNFHRFCJSA-N
• XLogP: 5.28
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	5.28
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)phenyl]-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)phenyl]-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 168724777) is 7-[2-(2,2-dideuterioethenyl)phenyl]-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)phenyl]-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)phenyl]-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])=Cc1ccccc1-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)phenyl]-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 YBSPZSUWLXNIBP-DNFHRFCJSA-N. The full InChI is InChI=1S/C32H33FN6O2/c1-7-22-11-9-10-12-23(22)28-25(33)17-24-30(38-16-15-37(18-21(38)6)26(40)8-2)36-32(41)39(31(24)35-28)29-20(5)13-14-34-27(29)19(3)4/h7-14,17,19,21H,1-2,15-16,18H2,3-6H3/t21-/m0/s1/i1D2.

What are the key properties of 7-[2-(2,2-dideuterioethenyl)phenyl]-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)phenyl]-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 554.67 g/mol, XLogP of 5.28, 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)phenyl]-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 168724777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168724777 — identifiers, structure, computed properties (public domain)

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