[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone

C25H23N5O2S — CID 118671789

IUPAC[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
SMILESCS(=O)c1cn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)N3C[C@@H]4C[C@H]3CN4)ccc12
InChIInChI=1S/C25H23N5O2S/c1-33(32)23-15-30(25-27-11-18(12-28-25)16-5-3-2-4-6-16)22-9-17(7-8-21(22)23)24(31)29-14-19-10-20(29)13-26-19/h2-9,11-12,15,19-20,26H,10,13-14H2,1H3/t19-,20-,33?/m0/s1
InChIKeyPVIJXBQXSGOEGJ-XBLDXSSASA-N
MW457.56 g/mol
LogP3.01
Rot. Bonds4

About [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone

[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone (PubChem CID 118671789) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone.

Molecular Properties

Compound Name[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
PubChem CID118671789
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
SMILESCS(=O)c1cn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)N3C[C@@H]4C[C@H]3CN4)ccc12
InChIInChI=1S/C25H23N5O2S/c1-33(32)23-15-30(25-27-11-18(12-28-25)16-5-3-2-4-6-16)22-9-17(7-8-21(22)23)24(31)29-14-19-10-20(29)13-26-19/h2-9,11-12,15,19-20,26H,10,13-14H2,1H3/t19-,20-,33?/m0/s1
InChIKeyPVIJXBQXSGOEGJ-XBLDXSSASA-N
XLogP3.01
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone?
The IUPAC name of [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone (CID 118671789) is [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone.
What is the SMILES notation for [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone?
The canonical SMILES for [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone is CS(=O)c1cn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)N3C[C@@H]4C[C@H]3CN4)ccc12.
What is the InChIKey of [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone?
The InChIKey is PVIJXBQXSGOEGJ-XBLDXSSASA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-33(32)23-15-30(25-27-11-18(12-28-25)16-5-3-2-4-6-16)22-9-17(7-8-21(22)23)24(31)29-14-19-10-20(29)13-26-19/h2-9,11-12,15,19-20,26H,10,13-14H2,1H3/t19-,20-,33?/m0/s1.
What are the key properties of [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone?
[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone has a molecular weight of 457.56 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone is sourced from PubChem (CID 118671789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).