1-[4-[7-(8-chloronaphthalen-1-yl)-2-methylpyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one

C26H23ClFN5O — CID 166649324

About 1-[4-[7-(8-chloronaphthalen-1-yl)-2-methylpyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[7-(8-chloronaphthalen-1-yl)-2-methylpyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 166649324) has the molecular formula C26H23ClFN5O and a molecular weight of 475.96 g/mol. Its IUPAC name is 1-[4-[7-(8-chloronaphthalen-1-yl)-2-methylpyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(8-chloronaphthalen-1-yl)-2-methylpyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 166649324
• Molecular Formula: C26H23ClFN5O
• Molecular Weight: 475.96 g/mol
• Exact Mass: 475.16
• IUPAC Name: 1-[4-[7-(8-chloronaphthalen-1-yl)-2-methylpyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(C)nc3nc(-c4cccc5cccc(Cl)c45)ccc23)CC1C
• InChI: InChI=1S/C26H23ClFN5O/c1-15-14-32(12-13-33(15)26(34)16(2)28)25-20-10-11-22(31-24(20)29-17(3)30-25)19-8-4-6-18-7-5-9-21(27)23(18)19/h4-11,15H,2,12-14H2,1,3H3
• InChIKey: XECITUHOKRIDED-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 62.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.96
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-methylpyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-methylpyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 166649324) is 1-[4-[7-(8-chloronaphthalen-1-yl)-2-methylpyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-methylpyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-methylpyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(C)nc3nc(-c4cccc5cccc(Cl)c45)ccc23)CC1C.

What is the InChIKey of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-methylpyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is XECITUHOKRIDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O/c1-15-14-32(12-13-33(15)26(34)16(2)28)25-20-10-11-22(31-24(20)29-17(3)30-25)19-8-4-6-18-7-5-9-21(27)23(18)19/h4-11,15H,2,12-14H2,1,3H3.

What are the key properties of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-methylpyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[4-[7-(8-chloronaphthalen-1-yl)-2-methylpyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 475.96 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-methylpyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 166649324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).