3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C32H36N8O2 — CID 155055142

About 3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 155055142) has the molecular formula C32H36N8O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 155055142
• Molecular Formula: C32H36N8O2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.30
• IUPAC Name: 3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: CCc1cccc(C)c1N1Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N(c2ccc(OC)cn2)C1=O
• InChI: InChI=1S/C32H36N8O2/c1-5-23-8-6-7-22(2)29(23)39-21-24-19-34-31(35-25-9-11-26(12-10-25)38-17-15-37(3)16-18-38)36-30(24)40(32(39)41)28-14-13-27(42-4)20-33-28/h6-14,19-20H,5,15-18,21H2,1-4H3,(H,34,35,36)
• InChIKey: WHEOXBDGTAXTGJ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 89.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	5.52
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 3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 155055142) is 3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is CCc1cccc(C)c1N1Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N(c2ccc(OC)cn2)C1=O.

What is the InChIKey of 3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is WHEOXBDGTAXTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O2/c1-5-23-8-6-7-22(2)29(23)39-21-24-19-34-31(35-25-9-11-26(12-10-25)38-17-15-37(3)16-18-38)36-30(24)40(32(39)41)28-14-13-27(42-4)20-33-28/h6-14,19-20H,5,15-18,21H2,1-4H3,(H,34,35,36).

What are the key properties of 3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 564.69 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 155055142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).