2-(4-fluoroanilino)-5-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-3-methylpyrimidin-4-one

C33H33FN6O5 — CID 24769780

IUPAC2-(4-fluoroanilino)-5-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-3-methylpyrimidin-4-one
SMILESCOc1cc2c(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)nc3)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C33H33FN6O5/c1-39-32(41)26(21-37-33(39)38-23-6-4-22(34)5-7-23)27-9-8-24(20-36-27)45-29-10-11-35-28-19-31(30(42-2)18-25(28)29)44-15-3-12-40-13-16-43-17-14-40/h4-11,18-21H,3,12-17H2,1-2H3,(H,37,38)
InChIKeyUVNDVSUMHWZESZ-UHFFFAOYSA-N
MW612.66 g/mol
LogP5.18
Rot. Bonds11

About 2-(4-fluoroanilino)-5-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-3-methylpyrimidin-4-one

2-(4-fluoroanilino)-5-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-3-methylpyrimidin-4-one (PubChem CID 24769780) has the molecular formula C33H33FN6O5 and a molecular weight of 612.66 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-5-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-fluoroanilino)-5-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-3-methylpyrimidin-4-one
PubChem CID24769780
Molecular FormulaC33H33FN6O5
Molecular Weight612.66 g/mol
Exact Mass612.25
IUPAC Name2-(4-fluoroanilino)-5-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-3-methylpyrimidin-4-one
SMILESCOc1cc2c(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)nc3)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C33H33FN6O5/c1-39-32(41)26(21-37-33(39)38-23-6-4-22(34)5-7-23)27-9-8-24(20-36-27)45-29-10-11-35-28-19-31(30(42-2)18-25(28)29)44-15-3-12-40-13-16-43-17-14-40/h4-11,18-21H,3,12-17H2,1-2H3,(H,37,38)
InChIKeyUVNDVSUMHWZESZ-UHFFFAOYSA-N
XLogP5.18
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-(4-fluoroanilino)-5-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-(4-fluoroanilino)-5-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-3-methylpyrimidin-4-one (CID 24769780) is 2-(4-fluoroanilino)-5-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-fluoroanilino)-5-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-fluoroanilino)-5-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-3-methylpyrimidin-4-one is COc1cc2c(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)nc3)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 2-(4-fluoroanilino)-5-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-3-methylpyrimidin-4-one?
The InChIKey is UVNDVSUMHWZESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O5/c1-39-32(41)26(21-37-33(39)38-23-6-4-22(34)5-7-23)27-9-8-24(20-36-27)45-29-10-11-35-28-19-31(30(42-2)18-25(28)29)44-15-3-12-40-13-16-43-17-14-40/h4-11,18-21H,3,12-17H2,1-2H3,(H,37,38).
What are the key properties of 2-(4-fluoroanilino)-5-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-3-methylpyrimidin-4-one?
2-(4-fluoroanilino)-5-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-3-methylpyrimidin-4-one has a molecular weight of 612.66 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-5-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 24769780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).