2-benzyl-5-[4-[7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-3-methylpyrimidin-4-one

C37H40FN5O4 — CID 11858367

IUPAC2-benzyl-5-[4-[7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-3-methylpyrimidin-4-one
SMILESCCN1CCN(CCCOc2cc3nccc(Oc4ccc(-c5cnc(Cc6ccccc6)n(C)c5=O)cc4F)c3cc2OC)CC1
InChIInChI=1S/C37H40FN5O4/c1-4-42-16-18-43(19-17-42)15-8-20-46-35-24-31-28(23-34(35)45-3)32(13-14-39-31)47-33-12-11-27(22-30(33)38)29-25-40-36(41(2)37(29)44)21-26-9-6-5-7-10-26/h5-7,9-14,22-25H,4,8,15-21H2,1-3H3
InChIKeyBJLCYGZYAODRFD-UHFFFAOYSA-N
MW637.76 g/mol
LogP5.93
Rot. Bonds12

About 2-benzyl-5-[4-[7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-3-methylpyrimidin-4-one

2-benzyl-5-[4-[7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-3-methylpyrimidin-4-one (PubChem CID 11858367) has the molecular formula C37H40FN5O4 and a molecular weight of 637.76 g/mol. Its IUPAC name is 2-benzyl-5-[4-[7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-benzyl-5-[4-[7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-3-methylpyrimidin-4-one
PubChem CID11858367
Molecular FormulaC37H40FN5O4
Molecular Weight637.76 g/mol
Exact Mass637.31
IUPAC Name2-benzyl-5-[4-[7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-3-methylpyrimidin-4-one
SMILESCCN1CCN(CCCOc2cc3nccc(Oc4ccc(-c5cnc(Cc6ccccc6)n(C)c5=O)cc4F)c3cc2OC)CC1
InChIInChI=1S/C37H40FN5O4/c1-4-42-16-18-43(19-17-42)15-8-20-46-35-24-31-28(23-34(35)45-3)32(13-14-39-31)47-33-12-11-27(22-30(33)38)29-25-40-36(41(2)37(29)44)21-26-9-6-5-7-10-26/h5-7,9-14,22-25H,4,8,15-21H2,1-3H3
InChIKeyBJLCYGZYAODRFD-UHFFFAOYSA-N
XLogP5.93
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[4-[7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-benzyl-5-[4-[7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-3-methylpyrimidin-4-one (CID 11858367) is 2-benzyl-5-[4-[7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-benzyl-5-[4-[7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-benzyl-5-[4-[7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-3-methylpyrimidin-4-one is CCN1CCN(CCCOc2cc3nccc(Oc4ccc(-c5cnc(Cc6ccccc6)n(C)c5=O)cc4F)c3cc2OC)CC1.
What is the InChIKey of 2-benzyl-5-[4-[7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-3-methylpyrimidin-4-one?
The InChIKey is BJLCYGZYAODRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN5O4/c1-4-42-16-18-43(19-17-42)15-8-20-46-35-24-31-28(23-34(35)45-3)32(13-14-39-31)47-33-12-11-27(22-30(33)38)29-25-40-36(41(2)37(29)44)21-26-9-6-5-7-10-26/h5-7,9-14,22-25H,4,8,15-21H2,1-3H3.
What are the key properties of 2-benzyl-5-[4-[7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-3-methylpyrimidin-4-one?
2-benzyl-5-[4-[7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-3-methylpyrimidin-4-one has a molecular weight of 637.76 g/mol, XLogP of 5.93, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[4-[7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 11858367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).