6-fluoro-7-[2-fluoro-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]-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

C33H34F2N6O2 — CID 168724643

About 6-fluoro-7-[2-fluoro-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]-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

6-fluoro-7-[2-fluoro-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]-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 168724643) has the molecular formula C33H34F2N6O2 and a molecular weight of 589.70 g/mol. Its IUPAC name is 6-fluoro-7-[2-fluoro-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]-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: 6-fluoro-7-[2-fluoro-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]-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: 168724643
• Molecular Formula: C33H34F2N6O2
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.30
• IUPAC Name: 6-fluoro-7-[2-fluoro-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]-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])=C(c1cccc(F)c1-c1nc2c(cc1F)c(N1CCN(C(=O)C=C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C)C([2H])([2H])[2H]
• InChI: InChI=1S/C33H34F2N6O2/c1-8-26(42)39-14-15-40(21(7)17-39)31-23-16-25(35)29(27-22(18(2)3)10-9-11-24(27)34)37-32(23)41(33(43)38-31)30-20(6)12-13-36-28(30)19(4)5/h8-13,16,19,21H,1-2,14-15,17H2,3-7H3/t21-/m0/s1/i2D2,3D3
• InChIKey: BBABFVRLOFDXOF-HUZXLKGXSA-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	589.70
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 6-fluoro-7-[2-fluoro-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]-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 6-fluoro-7-[2-fluoro-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]-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 168724643) is 6-fluoro-7-[2-fluoro-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]-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 6-fluoro-7-[2-fluoro-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]-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 6-fluoro-7-[2-fluoro-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]-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])=C(c1cccc(F)c1-c1nc2c(cc1F)c(N1CCN(C(=O)C=C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C)C([2H])([2H])[2H].

What is the InChIKey of 6-fluoro-7-[2-fluoro-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]-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 BBABFVRLOFDXOF-HUZXLKGXSA-N. The full InChI is InChI=1S/C33H34F2N6O2/c1-8-26(42)39-14-15-40(21(7)17-39)31-23-16-25(35)29(27-22(18(2)3)10-9-11-24(27)34)37-32(23)41(33(43)38-31)30-20(6)12-13-36-28(30)19(4)5/h8-13,16,19,21H,1-2,14-15,17H2,3-7H3/t21-/m0/s1/i2D2,3D3.

What are the key properties of 6-fluoro-7-[2-fluoro-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]-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?

6-fluoro-7-[2-fluoro-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]-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 589.70 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 6-fluoro-7-[2-fluoro-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]-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 168724643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).