2-[4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazin-1-yl]ethyl dihydrogen phosphate

C32H32FN8O6P — CID 58293240

About 2-[4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazin-1-yl]ethyl dihydrogen phosphate

2-[4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazin-1-yl]ethyl dihydrogen phosphate (PubChem CID 58293240) has the molecular formula C32H32FN8O6P and a molecular weight of 674.63 g/mol. Its IUPAC name is 2-[4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazin-1-yl]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazin-1-yl]ethyl dihydrogen phosphate
• PubChem CID: 58293240
• Molecular Formula: C32H32FN8O6P
• Molecular Weight: 674.63 g/mol
• Exact Mass: 674.22
• IUPAC Name: 2-[4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazin-1-yl]ethyl dihydrogen phosphate
• SMILES: O=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)N5CCN(CCOP(=O)(O)O)CC5)cc4)ccc23)n[nH]1)Nc1cccc(F)c1
• InChI: InChI=1S/C32H32FN8O6P/c33-24-2-1-3-25(17-24)36-30(42)19-26-18-29(39-38-26)37-31-27-9-8-23(16-28(27)34-20-35-31)21-4-6-22(7-5-21)32(43)41-12-10-40(11-13-41)14-15-47-48(44,45)46/h1-9,16-18,20H,10-15,19H2,(H,36,42)(H2,44,45,46)(H2,34,35,37,38,39)
• InChIKey: BIQMWQWSQZJKNF-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 185.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.63
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazin-1-yl]ethyl dihydrogen phosphate?

The IUPAC name of 2-[4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazin-1-yl]ethyl dihydrogen phosphate (CID 58293240) is 2-[4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazin-1-yl]ethyl dihydrogen phosphate.

What is the SMILES notation for 2-[4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazin-1-yl]ethyl dihydrogen phosphate?

The canonical SMILES for 2-[4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazin-1-yl]ethyl dihydrogen phosphate is O=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)N5CCN(CCOP(=O)(O)O)CC5)cc4)ccc23)n[nH]1)Nc1cccc(F)c1.

What is the InChIKey of 2-[4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazin-1-yl]ethyl dihydrogen phosphate?

The InChIKey is BIQMWQWSQZJKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN8O6P/c33-24-2-1-3-25(17-24)36-30(42)19-26-18-29(39-38-26)37-31-27-9-8-23(16-28(27)34-20-35-31)21-4-6-22(7-5-21)32(43)41-12-10-40(11-13-41)14-15-47-48(44,45)46/h1-9,16-18,20H,10-15,19H2,(H,36,42)(H2,44,45,46)(H2,34,35,37,38,39).

What are the key properties of 2-[4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazin-1-yl]ethyl dihydrogen phosphate?

2-[4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazin-1-yl]ethyl dihydrogen phosphate has a molecular weight of 674.63 g/mol, XLogP of 3.95, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazin-1-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 58293240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).