8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one

C37H43ClN6O2 — CID 166625279

About 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one

8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 166625279) has the molecular formula C37H43ClN6O2 and a molecular weight of 639.24 g/mol. Its IUPAC name is 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 166625279
• Molecular Formula: C37H43ClN6O2
• Molecular Weight: 639.24 g/mol
• Exact Mass: 638.31
• IUPAC Name: 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CCOc1cc(Nc2ncc3c(C)c(-c4ccccc4Cl)c(=O)n(C45CC6CC(CC(C6)C4)C5)c3n2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C37H43ClN6O2/c1-4-46-32-18-27(9-10-31(32)43-13-11-42(3)12-14-43)40-36-39-22-29-23(2)33(28-7-5-6-8-30(28)38)35(45)44(34(29)41-36)37-19-24-15-25(20-37)17-26(16-24)21-37/h5-10,18,22,24-26H,4,11-17,19-21H2,1-3H3,(H,39,40,41)
• InChIKey: UDGRIUJPXHHMSX-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.24
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 166625279) is 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one is CCOc1cc(Nc2ncc3c(C)c(-c4ccccc4Cl)c(=O)n(C45CC6CC(CC(C6)C4)C5)c3n2)ccc1N1CCN(C)CC1.

What is the InChIKey of 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is UDGRIUJPXHHMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClN6O2/c1-4-46-32-18-27(9-10-31(32)43-13-11-42(3)12-14-43)40-36-39-22-29-23(2)33(28-7-5-6-8-30(28)38)35(45)44(34(29)41-36)37-19-24-15-25(20-37)17-26(16-24)21-37/h5-10,18,22,24-26H,4,11-17,19-21H2,1-3H3,(H,39,40,41).

What are the key properties of 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 639.24 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166625279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).