ethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate

C32H33FN6O5 — CID 59553265

IUPACethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(Oc3ccc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)c4ccccc34)n2)CC1
InChIInChI=1S/C32H33FN6O5/c1-2-43-32(41)39-13-11-38(12-14-39)31-34-10-9-29(36-31)44-28-8-7-27(25-5-3-4-6-26(25)28)35-30(40)22-19-23(33)21-24(20-22)37-15-17-42-18-16-37/h3-10,19-21H,2,11-18H2,1H3,(H,35,40)
InChIKeyBSQWOTMZRYHXBJ-UHFFFAOYSA-N
MW600.65 g/mol
LogP4.93
Rot. Bonds7

About ethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 59553265) has the molecular formula C32H33FN6O5 and a molecular weight of 600.65 g/mol. Its IUPAC name is ethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID59553265
Molecular FormulaC32H33FN6O5
Molecular Weight600.65 g/mol
Exact Mass600.25
IUPAC Nameethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(Oc3ccc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)c4ccccc34)n2)CC1
InChIInChI=1S/C32H33FN6O5/c1-2-43-32(41)39-13-11-38(12-14-39)31-34-10-9-29(36-31)44-28-8-7-27(25-5-3-4-6-26(25)28)35-30(40)22-19-23(33)21-24(20-22)37-15-17-42-18-16-37/h3-10,19-21H,2,11-18H2,1H3,(H,35,40)
InChIKeyBSQWOTMZRYHXBJ-UHFFFAOYSA-N
XLogP4.93
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.65
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
N-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
CID 59660578
3-fluoro-N-[4-(2-methylsulfonylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide
CID 59553095
3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide
CID 59553354
N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide
CID 59553499
4-[2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]oxy-N-[1-(3-fluoro-5-morpholin-4-ylphenyl)ethenyl]naphthalen-1-amine
CID 143171165
N-[4-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
CID 59553103
3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide
CID 59553205
3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide
CID 59553122
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-5-piperidin-1-yl-N-[4-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]benzamide
CID 59553272

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate (CID 59553265) is ethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nccc(Oc3ccc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)c4ccccc34)n2)CC1.
What is the InChIKey of ethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is BSQWOTMZRYHXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O5/c1-2-43-32(41)39-13-11-38(12-14-39)31-34-10-9-29(36-31)44-28-8-7-27(25-5-3-4-6-26(25)28)35-30(40)22-19-23(33)21-24(20-22)37-15-17-42-18-16-37/h3-10,19-21H,2,11-18H2,1H3,(H,35,40).
What are the key properties of ethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 600.65 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59553265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).