3-(4-fluorophenyl)-5-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-1H-1,6-naphthyridin-4-one

C36H33FN6O4 — CID 71621319

IUPAC3-(4-fluorophenyl)-5-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-1H-1,6-naphthyridin-4-one
SMILESCOc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C36H33FN6O4/c1-45-31-19-27-30(20-32(31)46-18-4-17-43-15-2-3-16-43)40-22-41-36(27)47-26-11-9-25(10-12-26)42-35-33-29(13-14-38-35)39-21-28(34(33)44)23-5-7-24(37)8-6-23/h5-14,19-22H,2-4,15-18H2,1H3,(H,38,42)(H,39,44)
InChIKeyPBMPJQREDOGQBD-UHFFFAOYSA-N
MW632.70 g/mol
LogP7.08
Rot. Bonds11

About 3-(4-fluorophenyl)-5-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-1H-1,6-naphthyridin-4-one

3-(4-fluorophenyl)-5-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-1H-1,6-naphthyridin-4-one (PubChem CID 71621319) has the molecular formula C36H33FN6O4 and a molecular weight of 632.70 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-1H-1,6-naphthyridin-4-one
PubChem CID71621319
Molecular FormulaC36H33FN6O4
Molecular Weight632.70 g/mol
Exact Mass632.25
IUPAC Name3-(4-fluorophenyl)-5-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-1H-1,6-naphthyridin-4-one
SMILESCOc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C36H33FN6O4/c1-45-31-19-27-30(20-32(31)46-18-4-17-43-15-2-3-16-43)40-22-41-36(27)47-26-11-9-25(10-12-26)42-35-33-29(13-14-38-35)39-21-28(34(33)44)23-5-7-24(37)8-6-23/h5-14,19-22H,2-4,15-18H2,1H3,(H,38,42)(H,39,44)
InChIKeyPBMPJQREDOGQBD-UHFFFAOYSA-N
XLogP7.08
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-{5-[(7-{[(2S)-2-Hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-YL)amino]pyrimidin-2-YL}benzamide
CID 5494424
Axl-IN-13
CID 139533572
4-(4-(N-benzoylamino)anilino)-6-methoxy-7-(3-(1-morpholino)propoxy)quinazoline
CID 9914412
Ono-7475
CID 90645873
N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646072
N-(1-benzofuran-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330176
N-(1-benzofuran-7-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330179
2-Benzyl-5-(3-Fluoro-4-{[6-Methoxy-7-(3-Morpholin-4-Ylpropoxy)quinolin-4-Yl]oxy}phenyl)-3-Methylpyrimidin-4(3h)-One
CID 11650194
2-Benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3,4-dihydropyrimidin-4-one
CID 11857874
2-Benzyl-5-[3-fluoro-4-({6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinolin-4-yl}oxy)phenyl]-3-methyl-3,4-dihydropyrimidin-4-one
CID 11857948
5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one
CID 11857949
5-(4-(6,7-dimethoxyquinolin-4-yloxy)-3-fluorophenyl)-2-(3-fluorophenylamino)-3-methyl-3H-pyrimidin-4-one
CID 11858025

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-1H-1,6-naphthyridin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-5-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-1H-1,6-naphthyridin-4-one (CID 71621319) is 3-(4-fluorophenyl)-5-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-5-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-1H-1,6-naphthyridin-4-one is COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3)ncnc2cc1OCCCN1CCCC1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-1H-1,6-naphthyridin-4-one?
The InChIKey is PBMPJQREDOGQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN6O4/c1-45-31-19-27-30(20-32(31)46-18-4-17-43-15-2-3-16-43)40-22-41-36(27)47-26-11-9-25(10-12-26)42-35-33-29(13-14-38-35)39-21-28(34(33)44)23-5-7-24(37)8-6-23/h5-14,19-22H,2-4,15-18H2,1H3,(H,38,42)(H,39,44).
What are the key properties of 3-(4-fluorophenyl)-5-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-1H-1,6-naphthyridin-4-one?
3-(4-fluorophenyl)-5-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-1H-1,6-naphthyridin-4-one has a molecular weight of 632.70 g/mol, XLogP of 7.08, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 71621319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).