1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C26H32N6O4 — CID 118881082

IUPAC1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3C[C@@H]4C[C@H]3CN4C(C)=O)n2)c1
InChIInChI=1S/C26H32N6O4/c1-15-25(16(2)36-30-15)23-10-24(32-13-19-9-20(32)12-31(19)17(3)33)29-26(28-23)18-6-5-7-22(8-18)35-14-21(34)11-27-4/h5-8,10,19-21,27,34H,9,11-14H2,1-4H3/t19-,20-,21?/m0/s1
InChIKeyCYQCHPQISYIAJZ-AHTKWCMKSA-N
MW492.58 g/mol
LogP2.18
Rot. Bonds8

About 1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 118881082) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID118881082
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3C[C@@H]4C[C@H]3CN4C(C)=O)n2)c1
InChIInChI=1S/C26H32N6O4/c1-15-25(16(2)36-30-15)23-10-24(32-13-19-9-20(32)12-31(19)17(3)33)29-26(28-23)18-6-5-7-22(8-18)35-14-21(34)11-27-4/h5-8,10,19-21,27,34H,9,11-14H2,1-4H3/t19-,20-,21?/m0/s1
InChIKeyCYQCHPQISYIAJZ-AHTKWCMKSA-N
XLogP2.18
TPSA116.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 118881082) is 1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3C[C@@H]4C[C@H]3CN4C(C)=O)n2)c1.
What is the InChIKey of 1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is CYQCHPQISYIAJZ-AHTKWCMKSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-15-25(16(2)36-30-15)23-10-24(32-13-19-9-20(32)12-31(19)17(3)33)29-26(28-23)18-6-5-7-22(8-18)35-14-21(34)11-27-4/h5-8,10,19-21,27,34H,9,11-14H2,1-4H3/t19-,20-,21?/m0/s1.
What are the key properties of 1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 492.58 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 118881082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).