3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide

C28H28FN5O4 — CID 59553354

IUPAC3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide
SMILESCOCCNc1nccc(Oc2ccc(NC(=O)c3cc(F)cc(N4CCOCC4)c3)c3ccccc23)n1
InChIInChI=1S/C28H28FN5O4/c1-36-13-10-31-28-30-9-8-26(33-28)38-25-7-6-24(22-4-2-3-5-23(22)25)32-27(35)19-16-20(29)18-21(17-19)34-11-14-37-15-12-34/h2-9,16-18H,10-15H2,1H3,(H,32,35)(H,30,31,33)
InChIKeyJMHBXFVTHAHOJB-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.71
Rot. Bonds9

About 3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide

3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide (PubChem CID 59553354) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is 3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide
PubChem CID59553354
Molecular FormulaC28H28FN5O4
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC Name3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide
SMILESCOCCNc1nccc(Oc2ccc(NC(=O)c3cc(F)cc(N4CCOCC4)c3)c3ccccc23)n1
InChIInChI=1S/C28H28FN5O4/c1-36-13-10-31-28-30-9-8-26(33-28)38-25-7-6-24(22-4-2-3-5-23(22)25)32-27(35)19-16-20(29)18-21(17-19)34-11-14-37-15-12-34/h2-9,16-18H,10-15H2,1H3,(H,32,35)(H,30,31,33)
InChIKeyJMHBXFVTHAHOJB-UHFFFAOYSA-N
XLogP4.71
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-piperidin-1-yl-N-[4-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]benzamide
CID 59553272
3-fluoro-N-[4-(2-methylsulfonylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide
CID 59553095
N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide
CID 59553499
ethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate
CID 59553265
3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide
CID 59614465
3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide
CID 59553205
carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
CID 159743176
3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide
CID 59553122
N-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
CID 59660578
ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate
CID 59553386
tert-butyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate
CID 59553114
3-fluoro-N-[4-(3-morpholin-4-ylpropoxy)naphthalen-1-yl]-5-piperidin-1-ylbenzamide
CID 59553166

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide?
The IUPAC name of 3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide (CID 59553354) is 3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide.
What is the SMILES notation for 3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide?
The canonical SMILES for 3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide is COCCNc1nccc(Oc2ccc(NC(=O)c3cc(F)cc(N4CCOCC4)c3)c3ccccc23)n1.
What is the InChIKey of 3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide?
The InChIKey is JMHBXFVTHAHOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-36-13-10-31-28-30-9-8-26(33-28)38-25-7-6-24(22-4-2-3-5-23(22)25)32-27(35)19-16-20(29)18-21(17-19)34-11-14-37-15-12-34/h2-9,16-18H,10-15H2,1H3,(H,32,35)(H,30,31,33).
What are the key properties of 3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide?
3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide has a molecular weight of 517.56 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 59553354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).