2-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone

C33H35FN4O3 — CID 59614489

IUPAC2-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone
SMILESC[C@@H]1CN(c2nccc(Oc3ccc(CC(=O)c4cc(F)cc(N5CCCCC5)c4)c4ccccc34)n2)C[C@H](C)O1
InChIInChI=1S/C33H35FN4O3/c1-22-20-38(21-23(2)40-22)33-35-13-12-32(36-33)41-31-11-10-24(28-8-4-5-9-29(28)31)18-30(39)25-16-26(34)19-27(17-25)37-14-6-3-7-15-37/h4-5,8-13,16-17,19,22-23H,3,6-7,14-15,18,20-21H2,1-2H3/t22-,23+
InChIKeyJZKBSWVWOBCNHS-ZRZAMGCNSA-N
MW554.67 g/mol
LogP6.59
Rot. Bonds7

About 2-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone

2-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone (PubChem CID 59614489) has the molecular formula C33H35FN4O3 and a molecular weight of 554.67 g/mol. Its IUPAC name is 2-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone
PubChem CID59614489
Molecular FormulaC33H35FN4O3
Molecular Weight554.67 g/mol
Exact Mass554.27
IUPAC Name2-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone
SMILESC[C@@H]1CN(c2nccc(Oc3ccc(CC(=O)c4cc(F)cc(N5CCCCC5)c4)c4ccccc34)n2)C[C@H](C)O1
InChIInChI=1S/C33H35FN4O3/c1-22-20-38(21-23(2)40-22)33-35-13-12-32(36-33)41-31-11-10-24(28-8-4-5-9-29(28)31)18-30(39)25-16-26(34)19-27(17-25)37-14-6-3-7-15-37/h4-5,8-13,16-17,19,22-23H,3,6-7,14-15,18,20-21H2,1-2H3/t22-,23+
InChIKeyJZKBSWVWOBCNHS-ZRZAMGCNSA-N
XLogP6.59
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone?
The IUPAC name of 2-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone (CID 59614489) is 2-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone.
What is the SMILES notation for 2-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone?
The canonical SMILES for 2-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone is C[C@@H]1CN(c2nccc(Oc3ccc(CC(=O)c4cc(F)cc(N5CCCCC5)c4)c4ccccc34)n2)C[C@H](C)O1.
What is the InChIKey of 2-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone?
The InChIKey is JZKBSWVWOBCNHS-ZRZAMGCNSA-N. The full InChI is InChI=1S/C33H35FN4O3/c1-22-20-38(21-23(2)40-22)33-35-13-12-32(36-33)41-31-11-10-24(28-8-4-5-9-29(28)31)18-30(39)25-16-26(34)19-27(17-25)37-14-6-3-7-15-37/h4-5,8-13,16-17,19,22-23H,3,6-7,14-15,18,20-21H2,1-2H3/t22-,23+.
What are the key properties of 2-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone?
2-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone has a molecular weight of 554.67 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone is sourced from PubChem (CID 59614489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).