2-anilino-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one

C34H34FN5O5 — CID 11858191

IUPAC2-anilino-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
SMILESCOc1cc2c(Oc3ccc(-c4cnc(Nc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C34H34FN5O5/c1-39-33(41)26(22-37-34(39)38-24-7-4-3-5-8-24)23-9-10-30(27(35)19-23)45-29-11-12-36-28-21-32(31(42-2)20-25(28)29)44-16-6-13-40-14-17-43-18-15-40/h3-5,7-12,19-22H,6,13-18H2,1-2H3,(H,37,38)
InChIKeyPZNFSAHEDPJDOW-UHFFFAOYSA-N
MW611.67 g/mol
LogP5.78
Rot. Bonds11

About 2-anilino-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one

2-anilino-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one (PubChem CID 11858191) has the molecular formula C34H34FN5O5 and a molecular weight of 611.67 g/mol. Its IUPAC name is 2-anilino-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-anilino-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
PubChem CID11858191
Molecular FormulaC34H34FN5O5
Molecular Weight611.67 g/mol
Exact Mass611.25
IUPAC Name2-anilino-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
SMILESCOc1cc2c(Oc3ccc(-c4cnc(Nc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C34H34FN5O5/c1-39-33(41)26(22-37-34(39)38-24-7-4-3-5-8-24)23-9-10-30(27(35)19-23)45-29-11-12-36-28-21-32(31(42-2)20-25(28)29)44-16-6-13-40-14-17-43-18-15-40/h3-5,7-12,19-22H,6,13-18H2,1-2H3,(H,37,38)
InChIKeyPZNFSAHEDPJDOW-UHFFFAOYSA-N
XLogP5.78
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-anilino-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-anilino-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one (CID 11858191) is 2-anilino-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-anilino-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-anilino-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one is COc1cc2c(Oc3ccc(-c4cnc(Nc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 2-anilino-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The InChIKey is PZNFSAHEDPJDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O5/c1-39-33(41)26(22-37-34(39)38-24-7-4-3-5-8-24)23-9-10-30(27(35)19-23)45-29-11-12-36-28-21-32(31(42-2)20-25(28)29)44-16-6-13-40-14-17-43-18-15-40/h3-5,7-12,19-22H,6,13-18H2,1-2H3,(H,37,38).
What are the key properties of 2-anilino-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
2-anilino-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one has a molecular weight of 611.67 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 11858191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).