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

C33H34F2N6O2 — CID 168724601

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

4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-6-fluoro-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 168724601) has the molecular formula C33H34F2N6O2 and a molecular weight of 587.69 g/mol. Its IUPAC name is 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-6-fluoro-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-6-fluoro-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 168724601
• Molecular Formula: C33H34F2N6O2
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.29
• IUPAC Name: 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-6-fluoro-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: [2H]C([2H])([2H])c1ccnc(C(C)C)c1-n1c(=O)nc(N2[C@@H](C)CN(C(=O)C=C)C[C@@H]2C)c2cc(F)c(-c3c(F)cccc3C=C)nc21
• InChI: InChI=1S/C33H34F2N6O2/c1-8-22-11-10-12-24(34)27(22)29-25(35)15-23-31(37-29)41(30-19(5)13-14-36-28(30)18(3)4)33(43)38-32(23)40-20(6)16-39(17-21(40)7)26(42)9-2/h8-15,18,20-21H,1-2,16-17H2,3-7H3/t20-,21-/m0/s1/i5D3
• InChIKey: SBYMDWQNAYRGTF-BXMUWDLISA-N
• XLogP: 5.81
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	5.81
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 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-6-fluoro-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-6-fluoro-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one (CID 168724601) is 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-6-fluoro-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-6-fluoro-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one is [2H]C([2H])([2H])c1ccnc(C(C)C)c1-n1c(=O)nc(N2[C@@H](C)CN(C(=O)C=C)C[C@@H]2C)c2cc(F)c(-c3c(F)cccc3C=C)nc21.

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

The InChIKey is SBYMDWQNAYRGTF-BXMUWDLISA-N. The full InChI is InChI=1S/C33H34F2N6O2/c1-8-22-11-10-12-24(34)27(22)29-25(35)15-23-31(37-29)41(30-19(5)13-14-36-28(30)18(3)4)33(43)38-32(23)40-20(6)16-39(17-21(40)7)26(42)9-2/h8-15,18,20-21H,1-2,16-17H2,3-7H3/t20-,21-/m0/s1/i5D3.

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

4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-6-fluoro-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 587.69 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-6-fluoro-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 168724601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).