2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-methylphenol

C28H29F2N5O2 — CID 167088622

About 2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-methylphenol

2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-methylphenol (PubChem CID 167088622) has the molecular formula C28H29F2N5O2 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-methylphenol.

Molecular Properties

• Compound Name: 2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-methylphenol
• PubChem CID: 167088622
• Molecular Formula: C28H29F2N5O2
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.23
• IUPAC Name: 2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-methylphenol
• SMILES: C=CC(O)N1CCN(C2=NCN(c3c(C)cccc3O)c3nc(-c4ccccc4F)c(F)cc32)[C@@H](C)C1
• InChI: InChI=1S/C28H29F2N5O2/c1-4-24(37)33-12-13-34(18(3)15-33)27-20-14-22(30)25(19-9-5-6-10-21(19)29)32-28(20)35(16-31-27)26-17(2)8-7-11-23(26)36/h4-11,14,18,24,36-37H,1,12-13,15-16H2,2-3H3/t18-,24?/m0/s1
• InChIKey: GNDSCZYSAGRWQR-VEXWJQHLSA-N
• XLogP: 4.41
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-methylphenol?

The IUPAC name of 2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-methylphenol (CID 167088622) is 2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-methylphenol.

What is the SMILES notation for 2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-methylphenol?

The canonical SMILES for 2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-methylphenol is C=CC(O)N1CCN(C2=NCN(c3c(C)cccc3O)c3nc(-c4ccccc4F)c(F)cc32)[C@@H](C)C1.

What is the InChIKey of 2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-methylphenol?

The InChIKey is GNDSCZYSAGRWQR-VEXWJQHLSA-N. The full InChI is InChI=1S/C28H29F2N5O2/c1-4-24(37)33-12-13-34(18(3)15-33)27-20-14-22(30)25(19-9-5-6-10-21(19)29)32-28(20)35(16-31-27)26-17(2)8-7-11-23(26)36/h4-11,14,18,24,36-37H,1,12-13,15-16H2,2-3H3/t18-,24?/m0/s1.

What are the key properties of 2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-methylphenol?

2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-methylphenol has a molecular weight of 505.57 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-methylphenol is sourced from PubChem (CID 167088622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).