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

C26H30N6O — CID 159793843

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

benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159793843) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159793843
• Molecular Formula: C26H30N6O
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.25
• IUPAC Name: benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.c1ccccc1
• InChI: InChI=1S/C20H24N6O.C6H6/c1-3-26-18(27)9-4-15-14-21-20(23-19(15)26)22-16-5-7-17(8-6-16)25-12-10-24(2)11-13-25;1-2-4-6-5-3-1/h4-9,14H,3,10-13H2,1-2H3,(H,21,22,23);1-6H
• InChIKey: NIXKNXPPUIWXMO-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	3.99
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 benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 159793843) is benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.c1ccccc1.

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

The InChIKey is NIXKNXPPUIWXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O.C6H6/c1-3-26-18(27)9-4-15-14-21-20(23-19(15)26)22-16-5-7-17(8-6-16)25-12-10-24(2)11-13-25;1-2-4-6-5-3-1/h4-9,14H,3,10-13H2,1-2H3,(H,21,22,23);1-6H.

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

benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 442.57 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159793843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).