[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone

C27H27FN6O2 — CID 92692358

IUPAC[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C([C@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H27FN6O2/c28-21-10-8-19(9-11-21)24-23-25(29-18-30-26(23)36-31-24)34-12-4-5-20(17-34)27(35)33-15-13-32(14-16-33)22-6-2-1-3-7-22/h1-3,6-11,18,20H,4-5,12-17H2/t20-/m0/s1
InChIKeyYBZZETRHWDILDR-FQEVSTJZSA-N
MW486.55 g/mol
LogP3.99
Rot. Bonds4

About [(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone

[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 92692358) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is [(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID92692358
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Name[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C([C@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H27FN6O2/c28-21-10-8-19(9-11-21)24-23-25(29-18-30-26(23)36-31-24)34-12-4-5-20(17-34)27(35)33-15-13-32(14-16-33)22-6-2-1-3-7-22/h1-3,6-11,18,20H,4-5,12-17H2/t20-/m0/s1
InChIKeyYBZZETRHWDILDR-FQEVSTJZSA-N
XLogP3.99
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone
CID 20924835
ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
CID 92653256
N-(2-ethylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 20924830
1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 46359387
N-(2,4-difluorophenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 20924789
methyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate
CID 92692370
(3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92692361
(3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 129424210
[4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 92706939
(3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92692376
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 20929442
1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 20922540

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 92692358) is [(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone is O=C([C@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is YBZZETRHWDILDR-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27FN6O2/c28-21-10-8-19(9-11-21)24-23-25(29-18-30-26(23)36-31-24)34-12-4-5-20(17-34)27(35)33-15-13-32(14-16-33)22-6-2-1-3-7-22/h1-3,6-11,18,20H,4-5,12-17H2/t20-/m0/s1.
What are the key properties of [(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 486.55 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 92692358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).