3-[[4-[2-[[5-[(4-phenylphthalazin-1-yl)amino]-2-pyridinyl]oxy]-3-pyridinyl]pyrimidin-2-yl]amino]propan-1-ol

C31H26N8O2 — CID 66731419

About 3-[[4-[2-[[5-[(4-phenylphthalazin-1-yl)amino]-2-pyridinyl]oxy]-3-pyridinyl]pyrimidin-2-yl]amino]propan-1-ol

3-[[4-[2-[[5-[(4-phenylphthalazin-1-yl)amino]-2-pyridinyl]oxy]-3-pyridinyl]pyrimidin-2-yl]amino]propan-1-ol (PubChem CID 66731419) has the molecular formula C31H26N8O2 and a molecular weight of 542.60 g/mol. Its IUPAC name is 3-[[4-[2-[[5-[(4-phenylphthalazin-1-yl)amino]-2-pyridinyl]oxy]-3-pyridinyl]pyrimidin-2-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[4-[2-[[5-[(4-phenylphthalazin-1-yl)amino]-2-pyridinyl]oxy]-3-pyridinyl]pyrimidin-2-yl]amino]propan-1-ol
• PubChem CID: 66731419
• Molecular Formula: C31H26N8O2
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.22
• IUPAC Name: 3-[[4-[2-[[5-[(4-phenylphthalazin-1-yl)amino]-2-pyridinyl]oxy]-3-pyridinyl]pyrimidin-2-yl]amino]propan-1-ol
• SMILES: OCCCNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cn2)n1
• InChI: InChI=1S/C31H26N8O2/c40-19-7-17-33-31-34-18-15-26(37-31)25-12-6-16-32-30(25)41-27-14-13-22(20-35-27)36-29-24-11-5-4-10-23(24)28(38-39-29)21-8-2-1-3-9-21/h1-6,8-16,18,20,40H,7,17,19H2,(H,36,39)(H,33,34,37)
• InChIKey: SEYOVRDQIXOSHK-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 130.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[[5-[(4-phenylphthalazin-1-yl)amino]-2-pyridinyl]oxy]-3-pyridinyl]pyrimidin-2-yl]amino]propan-1-ol?

The IUPAC name of 3-[[4-[2-[[5-[(4-phenylphthalazin-1-yl)amino]-2-pyridinyl]oxy]-3-pyridinyl]pyrimidin-2-yl]amino]propan-1-ol (CID 66731419) is 3-[[4-[2-[[5-[(4-phenylphthalazin-1-yl)amino]-2-pyridinyl]oxy]-3-pyridinyl]pyrimidin-2-yl]amino]propan-1-ol.

What is the SMILES notation for 3-[[4-[2-[[5-[(4-phenylphthalazin-1-yl)amino]-2-pyridinyl]oxy]-3-pyridinyl]pyrimidin-2-yl]amino]propan-1-ol?

The canonical SMILES for 3-[[4-[2-[[5-[(4-phenylphthalazin-1-yl)amino]-2-pyridinyl]oxy]-3-pyridinyl]pyrimidin-2-yl]amino]propan-1-ol is OCCCNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cn2)n1.

What is the InChIKey of 3-[[4-[2-[[5-[(4-phenylphthalazin-1-yl)amino]-2-pyridinyl]oxy]-3-pyridinyl]pyrimidin-2-yl]amino]propan-1-ol?

The InChIKey is SEYOVRDQIXOSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N8O2/c40-19-7-17-33-31-34-18-15-26(37-31)25-12-6-16-32-30(25)41-27-14-13-22(20-35-27)36-29-24-11-5-4-10-23(24)28(38-39-29)21-8-2-1-3-9-21/h1-6,8-16,18,20,40H,7,17,19H2,(H,36,39)(H,33,34,37).

What are the key properties of 3-[[4-[2-[[5-[(4-phenylphthalazin-1-yl)amino]-2-pyridinyl]oxy]-3-pyridinyl]pyrimidin-2-yl]amino]propan-1-ol?

3-[[4-[2-[[5-[(4-phenylphthalazin-1-yl)amino]-2-pyridinyl]oxy]-3-pyridinyl]pyrimidin-2-yl]amino]propan-1-ol has a molecular weight of 542.60 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[[5-[(4-phenylphthalazin-1-yl)amino]-2-pyridinyl]oxy]-3-pyridinyl]pyrimidin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 66731419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).