2-[ethyl-[3-[4-[[3-[3-(3-fluorophenyl)-2-oxopropyl]-2H-pyrrol-5-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate

C28H33FN5O6P — CID 159510754

IUPAC2-[ethyl-[3-[4-[[3-[3-(3-fluorophenyl)-2-oxopropyl]-2H-pyrrol-5-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate
SMILESCCN(CCCOc1ccc2c(NC3=NCC(CC(=O)Cc4cccc(F)c4)=C3)ncnc2c1)CCOP(=O)(O)O
InChIInChI=1S/C28H33FN5O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-24-7-8-25-26(17-24)31-19-32-28(25)33-27-16-21(18-30-27)15-23(35)14-20-5-3-6-22(29)13-20/h3,5-8,13,16-17,19H,2,4,9-12,14-15,18H2,1H3,(H2,36,37,38)(H,30,31,32,33)
InChIKeyMAONQOROXMNARK-UHFFFAOYSA-N
MW585.57 g/mol
LogP3.92
Rot. Bonds15

About 2-[ethyl-[3-[4-[[3-[3-(3-fluorophenyl)-2-oxopropyl]-2H-pyrrol-5-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate

2-[ethyl-[3-[4-[[3-[3-(3-fluorophenyl)-2-oxopropyl]-2H-pyrrol-5-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate (PubChem CID 159510754) has the molecular formula C28H33FN5O6P and a molecular weight of 585.57 g/mol. Its IUPAC name is 2-[ethyl-[3-[4-[[3-[3-(3-fluorophenyl)-2-oxopropyl]-2H-pyrrol-5-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[ethyl-[3-[4-[[3-[3-(3-fluorophenyl)-2-oxopropyl]-2H-pyrrol-5-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate
PubChem CID159510754
Molecular FormulaC28H33FN5O6P
Molecular Weight585.57 g/mol
Exact Mass585.22
IUPAC Name2-[ethyl-[3-[4-[[3-[3-(3-fluorophenyl)-2-oxopropyl]-2H-pyrrol-5-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate
SMILESCCN(CCCOc1ccc2c(NC3=NCC(CC(=O)Cc4cccc(F)c4)=C3)ncnc2c1)CCOP(=O)(O)O
InChIInChI=1S/C28H33FN5O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-24-7-8-25-26(17-24)31-19-32-28(25)33-27-16-21(18-30-27)15-23(35)14-20-5-3-6-22(29)13-20/h3,5-8,13,16-17,19H,2,4,9-12,14-15,18H2,1H3,(H2,36,37,38)(H,30,31,32,33)
InChIKeyMAONQOROXMNARK-UHFFFAOYSA-N
XLogP3.92
TPSA146.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.57
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[4-[[3-[3-(3-fluorophenyl)-2-oxopropyl]-2H-pyrrol-5-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate?
The IUPAC name of 2-[ethyl-[3-[4-[[3-[3-(3-fluorophenyl)-2-oxopropyl]-2H-pyrrol-5-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate (CID 159510754) is 2-[ethyl-[3-[4-[[3-[3-(3-fluorophenyl)-2-oxopropyl]-2H-pyrrol-5-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[ethyl-[3-[4-[[3-[3-(3-fluorophenyl)-2-oxopropyl]-2H-pyrrol-5-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[ethyl-[3-[4-[[3-[3-(3-fluorophenyl)-2-oxopropyl]-2H-pyrrol-5-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate is CCN(CCCOc1ccc2c(NC3=NCC(CC(=O)Cc4cccc(F)c4)=C3)ncnc2c1)CCOP(=O)(O)O.
What is the InChIKey of 2-[ethyl-[3-[4-[[3-[3-(3-fluorophenyl)-2-oxopropyl]-2H-pyrrol-5-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate?
The InChIKey is MAONQOROXMNARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN5O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-24-7-8-25-26(17-24)31-19-32-28(25)33-27-16-21(18-30-27)15-23(35)14-20-5-3-6-22(29)13-20/h3,5-8,13,16-17,19H,2,4,9-12,14-15,18H2,1H3,(H2,36,37,38)(H,30,31,32,33).
What are the key properties of 2-[ethyl-[3-[4-[[3-[3-(3-fluorophenyl)-2-oxopropyl]-2H-pyrrol-5-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate?
2-[ethyl-[3-[4-[[3-[3-(3-fluorophenyl)-2-oxopropyl]-2H-pyrrol-5-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate has a molecular weight of 585.57 g/mol, XLogP of 3.92, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[4-[[3-[3-(3-fluorophenyl)-2-oxopropyl]-2H-pyrrol-5-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 159510754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).