8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C30H32N8O — CID 70934528

About 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one

8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934528) has the molecular formula C30H32N8O and a molecular weight of 520.64 g/mol. Its IUPAC name is 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 70934528
• Molecular Formula: C30H32N8O
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.27
• IUPAC Name: 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ccc(-c3cnn(C)c3)cc2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
• InChI: InChI=1S/C30H32N8O/c1-4-38-28-23(17-27(29(38)39)22-7-5-21(6-8-22)24-19-32-36(3)20-24)18-31-30(34-28)33-25-9-11-26(12-10-25)37-15-13-35(2)14-16-37/h5-12,17-20H,4,13-16H2,1-3H3,(H,31,33,34)
• InChIKey: CQUZKCSOUWUDDB-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 70934528) is 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cnn(C)c3)cc2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.

What is the InChIKey of 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is CQUZKCSOUWUDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O/c1-4-38-28-23(17-27(29(38)39)22-7-5-21(6-8-22)24-19-32-36(3)20-24)18-31-30(34-28)33-25-9-11-26(12-10-25)37-15-13-35(2)14-16-37/h5-12,17-20H,4,13-16H2,1-3H3,(H,31,33,34).

What are the key properties of 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 520.64 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).