[4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl] ethyl hydrogen phosphate

C27H30F2N7O6P — CID 154455994

About [4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl] ethyl hydrogen phosphate

[4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl] ethyl hydrogen phosphate (PubChem CID 154455994) has the molecular formula C27H30F2N7O6P and a molecular weight of 617.55 g/mol. Its IUPAC name is [4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl] ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl] ethyl hydrogen phosphate
• PubChem CID: 154455994
• Molecular Formula: C27H30F2N7O6P
• Molecular Weight: 617.55 g/mol
• Exact Mass: 617.20
• IUPAC Name: [4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl] ethyl hydrogen phosphate
• SMILES: CCOP(=O)(O)ON1CCC(COc2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5F)[nH]n4)ncnc3c2)CC1
• InChI: InChI=1S/C27H30F2N7O6P/c1-2-41-43(38,39)42-36-10-8-17(9-11-36)15-40-19-6-7-20-23(14-19)30-16-31-27(20)33-24-12-18(34-35-24)13-25(37)32-22-5-3-4-21(28)26(22)29/h3-7,12,14,16-17H,2,8-11,13,15H2,1H3,(H,32,37)(H,38,39)(H2,30,31,33,34,35)
• InChIKey: MSNLRXGQELWQRS-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 163.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.55
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl] ethyl hydrogen phosphate?

The IUPAC name of [4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl] ethyl hydrogen phosphate (CID 154455994) is [4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl] ethyl hydrogen phosphate.

What is the SMILES notation for [4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl] ethyl hydrogen phosphate?

The canonical SMILES for [4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl] ethyl hydrogen phosphate is CCOP(=O)(O)ON1CCC(COc2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5F)[nH]n4)ncnc3c2)CC1.

What is the InChIKey of [4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl] ethyl hydrogen phosphate?

The InChIKey is MSNLRXGQELWQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N7O6P/c1-2-41-43(38,39)42-36-10-8-17(9-11-36)15-40-19-6-7-20-23(14-19)30-16-31-27(20)33-24-12-18(34-35-24)13-25(37)32-22-5-3-4-21(28)26(22)29/h3-7,12,14,16-17H,2,8-11,13,15H2,1H3,(H,32,37)(H,38,39)(H2,30,31,33,34,35).

What are the key properties of [4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl] ethyl hydrogen phosphate?

[4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl] ethyl hydrogen phosphate has a molecular weight of 617.55 g/mol, XLogP of 4.72, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl] ethyl hydrogen phosphate is sourced from PubChem (CID 154455994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).