6-fluoro-7-(2-fluorophenyl)-1-[(2S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one

C29H30F2N6O2 — CID 167152586

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

6-fluoro-7-(2-fluorophenyl)-1-[(2S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 167152586) has the molecular formula C29H30F2N6O2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 6-fluoro-7-(2-fluorophenyl)-1-[(2S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-fluoro-7-(2-fluorophenyl)-1-[(2S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 167152586
• Molecular Formula: C29H30F2N6O2
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.24
• IUPAC Name: 6-fluoro-7-(2-fluorophenyl)-1-[(2S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(C3C(C)=CC=N[C@H]3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)CC1
• InChI: InChI=1S/C29H30F2N6O2/c1-5-23(38)35-12-14-36(15-13-35)27-20-16-22(31)25(19-8-6-7-9-21(19)30)33-28(20)37(29(39)34-27)26-18(4)10-11-32-24(26)17(2)3/h5-11,16-17,24,26H,1,12-15H2,2-4H3/t24-,26?/m0/s1
• InChIKey: RMPBBPJTIKFLDE-QSAPEBAKSA-N
• XLogP: 4.17
• TPSA: 83.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.17
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-fluorophenyl)-1-[(2S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-fluoro-7-(2-fluorophenyl)-1-[(2S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (CID 167152586) is 6-fluoro-7-(2-fluorophenyl)-1-[(2S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-fluoro-7-(2-fluorophenyl)-1-[(2S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(C3C(C)=CC=N[C@H]3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)CC1.

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

The InChIKey is RMPBBPJTIKFLDE-QSAPEBAKSA-N. The full InChI is InChI=1S/C29H30F2N6O2/c1-5-23(38)35-12-14-36(15-13-35)27-20-16-22(31)25(19-8-6-7-9-21(19)30)33-28(20)37(29(39)34-27)26-18(4)10-11-32-24(26)17(2)3/h5-11,16-17,24,26H,1,12-15H2,2-4H3/t24-,26?/m0/s1.

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

6-fluoro-7-(2-fluorophenyl)-1-[(2S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 532.60 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-(2-fluorophenyl)-1-[(2S)-4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 167152586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).