8-ethyl-2-[[5-(4-ethylpiperazin-1-yl)-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]amino]-6-(3-fluorophenyl)-4-methylpyrido[2,3-d]pyrimidin-7-one

C29H31FN6O — CID 143628649

About 8-ethyl-2-[[5-(4-ethylpiperazin-1-yl)-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]amino]-6-(3-fluorophenyl)-4-methylpyrido[2,3-d]pyrimidin-7-one

8-ethyl-2-[[5-(4-ethylpiperazin-1-yl)-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]amino]-6-(3-fluorophenyl)-4-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 143628649) has the molecular formula C29H31FN6O and a molecular weight of 498.61 g/mol. Its IUPAC name is 8-ethyl-2-[[5-(4-ethylpiperazin-1-yl)-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]amino]-6-(3-fluorophenyl)-4-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-ethyl-2-[[5-(4-ethylpiperazin-1-yl)-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]amino]-6-(3-fluorophenyl)-4-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 143628649
• Molecular Formula: C29H31FN6O
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.25
• IUPAC Name: 8-ethyl-2-[[5-(4-ethylpiperazin-1-yl)-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]amino]-6-(3-fluorophenyl)-4-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CCN1CCN(c2ccc(Nc3nc(C)c4cc(-c5cccc(F)c5)c(=O)n(CC)c4n3)c3c2C3)CC1
• InChI: InChI=1S/C29H31FN6O/c1-4-34-11-13-35(14-12-34)26-10-9-25(23-17-24(23)26)32-29-31-18(3)21-16-22(19-7-6-8-20(30)15-19)28(37)36(5-2)27(21)33-29/h6-10,15-16H,4-5,11-14,17H2,1-3H3,(H,31,32,33)
• InChIKey: CGIHRFFUTKFRBV-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-[[5-(4-ethylpiperazin-1-yl)-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]amino]-6-(3-fluorophenyl)-4-methylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-ethyl-2-[[5-(4-ethylpiperazin-1-yl)-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]amino]-6-(3-fluorophenyl)-4-methylpyrido[2,3-d]pyrimidin-7-one (CID 143628649) is 8-ethyl-2-[[5-(4-ethylpiperazin-1-yl)-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]amino]-6-(3-fluorophenyl)-4-methylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-ethyl-2-[[5-(4-ethylpiperazin-1-yl)-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]amino]-6-(3-fluorophenyl)-4-methylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-ethyl-2-[[5-(4-ethylpiperazin-1-yl)-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]amino]-6-(3-fluorophenyl)-4-methylpyrido[2,3-d]pyrimidin-7-one is CCN1CCN(c2ccc(Nc3nc(C)c4cc(-c5cccc(F)c5)c(=O)n(CC)c4n3)c3c2C3)CC1.

What is the InChIKey of 8-ethyl-2-[[5-(4-ethylpiperazin-1-yl)-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]amino]-6-(3-fluorophenyl)-4-methylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is CGIHRFFUTKFRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O/c1-4-34-11-13-35(14-12-34)26-10-9-25(23-17-24(23)26)32-29-31-18(3)21-16-22(19-7-6-8-20(30)15-19)28(37)36(5-2)27(21)33-29/h6-10,15-16H,4-5,11-14,17H2,1-3H3,(H,31,32,33).

What are the key properties of 8-ethyl-2-[[5-(4-ethylpiperazin-1-yl)-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]amino]-6-(3-fluorophenyl)-4-methylpyrido[2,3-d]pyrimidin-7-one?

8-ethyl-2-[[5-(4-ethylpiperazin-1-yl)-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]amino]-6-(3-fluorophenyl)-4-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 498.61 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethyl-2-[[5-(4-ethylpiperazin-1-yl)-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]amino]-6-(3-fluorophenyl)-4-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 143628649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).