4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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)pyrido[2,3-d]pyrimidin-2-one

C34H36F2N6O2 — CID 168724849

About 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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)pyrido[2,3-d]pyrimidin-2-one

4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 168724849) has the molecular formula C34H36F2N6O2 and a molecular weight of 603.73 g/mol. Its IUPAC name is 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 168724849
• Molecular Formula: C34H36F2N6O2
• Molecular Weight: 603.73 g/mol
• Exact Mass: 603.32
• IUPAC Name: 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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)pyrido[2,3-d]pyrimidin-2-one
• SMILES: [2H]C([2H])=C(c1cccc(F)c1-c1nc2c(cc1F)c(N1[C@@H](C)CN(C(=O)C=C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C)C([2H])([2H])[2H]
• InChI: InChI=1S/C34H36F2N6O2/c1-9-27(43)40-16-21(7)41(22(8)17-40)33-24-15-26(36)30(28-23(18(2)3)11-10-12-25(28)35)38-32(24)42(34(44)39-33)31-20(6)13-14-37-29(31)19(4)5/h9-15,19,21-22H,1-2,16-17H2,3-8H3/t21-,22-/m0/s1/i2D2,3D3
• InChIKey: SHEZULNOUOZPKN-UTNWJVEFSA-N
• XLogP: 6.20
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.73
LogP ≤ 5	6.20
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]-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)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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)pyrido[2,3-d]pyrimidin-2-one (CID 168724849) is 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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)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]-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)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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)pyrido[2,3-d]pyrimidin-2-one is [2H]C([2H])=C(c1cccc(F)c1-c1nc2c(cc1F)c(N1[C@@H](C)CN(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 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is SHEZULNOUOZPKN-UTNWJVEFSA-N. The full InChI is InChI=1S/C34H36F2N6O2/c1-9-27(43)40-16-21(7)41(22(8)17-40)33-24-15-26(36)30(28-23(18(2)3)11-10-12-25(28)35)38-32(24)42(34(44)39-33)31-20(6)13-14-37-29(31)19(4)5/h9-15,19,21-22H,1-2,16-17H2,3-8H3/t21-,22-/m0/s1/i2D2,3D3.

What are the key properties of 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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)pyrido[2,3-d]pyrimidin-2-one?

4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 603.73 g/mol, XLogP of 6.20, 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]-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)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 168724849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).