4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(2S)-1,3,4-trimethyl-2-propan-2-yl-2,6-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one

C33H40F2N6O3 — CID 154970629

About 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(2S)-1,3,4-trimethyl-2-propan-2-yl-2,6-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one

4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(2S)-1,3,4-trimethyl-2-propan-2-yl-2,6-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 154970629) has the molecular formula C33H40F2N6O3 and a molecular weight of 606.72 g/mol. Its IUPAC name is 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(2S)-1,3,4-trimethyl-2-propan-2-yl-2,6-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(2S)-1,3,4-trimethyl-2-propan-2-yl-2,6-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 154970629
• Molecular Formula: C33H40F2N6O3
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.31
• IUPAC Name: 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(2S)-1,3,4-trimethyl-2-propan-2-yl-2,6-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n(C3(C)C(C)=CCN(C)[C@H]3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@@H]1C
• InChI: InChI=1S/C33H40F2N6O3/c1-9-26(43)40-20(5)16-39(17-21(40)6)30-22-15-24(35)28(27-23(34)11-10-12-25(27)42)36-31(22)41(32(44)37-30)33(7)19(4)13-14-38(8)29(33)18(2)3/h9-13,15,18,20-21,29,42H,1,14,16-17H2,2-8H3/t20-,21+,29-,33?/m0/s1
• InChIKey: DPZZUCFLFUEYJQ-AQMBMAJNSA-N
• XLogP: 4.69
• TPSA: 94.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(2S)-1,3,4-trimethyl-2-propan-2-yl-2,6-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(2S)-1,3,4-trimethyl-2-propan-2-yl-2,6-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one (CID 154970629) is 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(2S)-1,3,4-trimethyl-2-propan-2-yl-2,6-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(2S)-1,3,4-trimethyl-2-propan-2-yl-2,6-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(2S)-1,3,4-trimethyl-2-propan-2-yl-2,6-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n(C3(C)C(C)=CCN(C)[C@H]3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@@H]1C.

What is the InChIKey of 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(2S)-1,3,4-trimethyl-2-propan-2-yl-2,6-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is DPZZUCFLFUEYJQ-AQMBMAJNSA-N. The full InChI is InChI=1S/C33H40F2N6O3/c1-9-26(43)40-20(5)16-39(17-21(40)6)30-22-15-24(35)28(27-23(34)11-10-12-25(27)42)36-31(22)41(32(44)37-30)33(7)19(4)13-14-38(8)29(33)18(2)3/h9-13,15,18,20-21,29,42H,1,14,16-17H2,2-8H3/t20-,21+,29-,33?/m0/s1.

What are the key properties of 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(2S)-1,3,4-trimethyl-2-propan-2-yl-2,6-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one?

4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(2S)-1,3,4-trimethyl-2-propan-2-yl-2,6-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 606.72 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(2S)-1,3,4-trimethyl-2-propan-2-yl-2,6-dihydropyridin-3-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 154970629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).