[3-[3-[4-[[2-[(3-chloro-4-fluorophenyl)methoxy]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate

C28H33ClFN6O7P — CID 57447206

About [3-[3-[4-[[2-[(3-chloro-4-fluorophenyl)methoxy]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate

[3-[3-[4-[[2-[(3-chloro-4-fluorophenyl)methoxy]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate (PubChem CID 57447206) has the molecular formula C28H33ClFN6O7P and a molecular weight of 651.03 g/mol. Its IUPAC name is [3-[3-[4-[[2-[(3-chloro-4-fluorophenyl)methoxy]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[3-[4-[[2-[(3-chloro-4-fluorophenyl)methoxy]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate
• PubChem CID: 57447206
• Molecular Formula: C28H33ClFN6O7P
• Molecular Weight: 651.03 g/mol
• Exact Mass: 650.18
• IUPAC Name: [3-[3-[4-[[2-[(3-chloro-4-fluorophenyl)methoxy]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate
• SMILES: COc1cc2c(Nc3cnc(OCc4ccc(F)c(Cl)c4)nc3)ncnc2cc1OCCCNC(C)(C)CCOP(=O)(O)O
• InChI: InChI=1S/C28H33ClFN6O7P/c1-28(2,7-10-43-44(37,38)39)35-8-4-9-41-25-13-23-20(12-24(25)40-3)26(34-17-33-23)36-19-14-31-27(32-15-19)42-16-18-5-6-22(30)21(29)11-18/h5-6,11-15,17,35H,4,7-10,16H2,1-3H3,(H,33,34,36)(H2,37,38,39)
• InChIKey: PSEZLVPBIGEAKF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 170.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.03
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-[[2-[(3-chloro-4-fluorophenyl)methoxy]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate?

The IUPAC name of [3-[3-[4-[[2-[(3-chloro-4-fluorophenyl)methoxy]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate (CID 57447206) is [3-[3-[4-[[2-[(3-chloro-4-fluorophenyl)methoxy]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate.

What is the SMILES notation for [3-[3-[4-[[2-[(3-chloro-4-fluorophenyl)methoxy]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate?

The canonical SMILES for [3-[3-[4-[[2-[(3-chloro-4-fluorophenyl)methoxy]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate is COc1cc2c(Nc3cnc(OCc4ccc(F)c(Cl)c4)nc3)ncnc2cc1OCCCNC(C)(C)CCOP(=O)(O)O.

What is the InChIKey of [3-[3-[4-[[2-[(3-chloro-4-fluorophenyl)methoxy]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate?

The InChIKey is PSEZLVPBIGEAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN6O7P/c1-28(2,7-10-43-44(37,38)39)35-8-4-9-41-25-13-23-20(12-24(25)40-3)26(34-17-33-23)36-19-14-31-27(32-15-19)42-16-18-5-6-22(30)21(29)11-18/h5-6,11-15,17,35H,4,7-10,16H2,1-3H3,(H,33,34,36)(H2,37,38,39).

What are the key properties of [3-[3-[4-[[2-[(3-chloro-4-fluorophenyl)methoxy]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate?

[3-[3-[4-[[2-[(3-chloro-4-fluorophenyl)methoxy]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate has a molecular weight of 651.03 g/mol, XLogP of 5.18, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[4-[[2-[(3-chloro-4-fluorophenyl)methoxy]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 57447206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).