2-ethyl-4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C33H35FN6O5 — CID 66738211

IUPAC2-ethyl-4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCCC1CC(Nc2nccc(Oc3ccc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)c4ccccc34)n2)CCN1C(=O)O
InChIInChI=1S/C33H35FN6O5/c1-2-24-20-23(10-12-40(24)33(42)43)36-32-35-11-9-30(38-32)45-29-8-7-28(26-5-3-4-6-27(26)29)37-31(41)21-17-22(34)19-25(18-21)39-13-15-44-16-14-39/h3-9,11,17-19,23-24H,2,10,12-16,20H2,1H3,(H,37,41)(H,42,43)(H,35,36,38)
InChIKeyXVWUPGUUCJDNLF-UHFFFAOYSA-N
MW614.68 g/mol
LogP5.98
Rot. Bonds8

About 2-ethyl-4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylic acid

2-ethyl-4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 66738211) has the molecular formula C33H35FN6O5 and a molecular weight of 614.68 g/mol. Its IUPAC name is 2-ethyl-4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID66738211
Molecular FormulaC33H35FN6O5
Molecular Weight614.68 g/mol
Exact Mass614.27
IUPAC Name2-ethyl-4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCCC1CC(Nc2nccc(Oc3ccc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)c4ccccc34)n2)CCN1C(=O)O
InChIInChI=1S/C33H35FN6O5/c1-2-24-20-23(10-12-40(24)33(42)43)36-32-35-11-9-30(38-32)45-29-8-7-28(26-5-3-4-6-27(26)29)37-31(41)21-17-22(34)19-25(18-21)39-13-15-44-16-14-39/h3-9,11,17-19,23-24H,2,10,12-16,20H2,1H3,(H,37,41)(H,42,43)(H,35,36,38)
InChIKeyXVWUPGUUCJDNLF-UHFFFAOYSA-N
XLogP5.98
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.68
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 2-ethyl-4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 66738211) is 2-ethyl-4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 2-ethyl-4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylic acid is CCC1CC(Nc2nccc(Oc3ccc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)c4ccccc34)n2)CCN1C(=O)O.
What is the InChIKey of 2-ethyl-4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is XVWUPGUUCJDNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O5/c1-2-24-20-23(10-12-40(24)33(42)43)36-32-35-11-9-30(38-32)45-29-8-7-28(26-5-3-4-6-27(26)29)37-31(41)21-17-22(34)19-25(18-21)39-13-15-44-16-14-39/h3-9,11,17-19,23-24H,2,10,12-16,20H2,1H3,(H,37,41)(H,42,43)(H,35,36,38).
What are the key properties of 2-ethyl-4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
2-ethyl-4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 614.68 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 66738211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).