3-[6-oxo-1-[(1S)-2,2,2-trideuterio-1-[3-[5-[3-(dimethylamino)propylsulfanyl]pyrimidin-2-yl]phenyl]ethyl]pyridazin-3-yl]benzonitrile

C28H28N6OS — CID 162233262

IUPAC3-[6-oxo-1-[(1S)-2,2,2-trideuterio-1-[3-[5-[3-(dimethylamino)propylsulfanyl]pyrimidin-2-yl]phenyl]ethyl]pyridazin-3-yl]benzonitrile
SMILES[2H]C([2H])([2H])[C@@H](c1cccc(-c2ncc(SCCCN(C)C)cn2)c1)n1nc(-c2cccc(C#N)c2)ccc1=O
InChIInChI=1S/C28H28N6OS/c1-20(34-27(35)12-11-26(32-34)23-9-4-7-21(15-23)17-29)22-8-5-10-24(16-22)28-30-18-25(19-31-28)36-14-6-13-33(2)3/h4-5,7-12,15-16,18-20H,6,13-14H2,1-3H3/t20-/m0/s1/i1D3
InChIKeyZVSJZEZSTYQBSE-ZNCSYKOHSA-N
MW499.66 g/mol
LogP4.89
Rot. Bonds10

About 3-[6-oxo-1-[(1S)-2,2,2-trideuterio-1-[3-[5-[3-(dimethylamino)propylsulfanyl]pyrimidin-2-yl]phenyl]ethyl]pyridazin-3-yl]benzonitrile

3-[6-oxo-1-[(1S)-2,2,2-trideuterio-1-[3-[5-[3-(dimethylamino)propylsulfanyl]pyrimidin-2-yl]phenyl]ethyl]pyridazin-3-yl]benzonitrile (PubChem CID 162233262) has the molecular formula C28H28N6OS and a molecular weight of 499.66 g/mol. Its IUPAC name is 3-[6-oxo-1-[(1S)-2,2,2-trideuterio-1-[3-[5-[3-(dimethylamino)propylsulfanyl]pyrimidin-2-yl]phenyl]ethyl]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-oxo-1-[(1S)-2,2,2-trideuterio-1-[3-[5-[3-(dimethylamino)propylsulfanyl]pyrimidin-2-yl]phenyl]ethyl]pyridazin-3-yl]benzonitrile
PubChem CID162233262
Molecular FormulaC28H28N6OS
Molecular Weight499.66 g/mol
Exact Mass499.22
IUPAC Name3-[6-oxo-1-[(1S)-2,2,2-trideuterio-1-[3-[5-[3-(dimethylamino)propylsulfanyl]pyrimidin-2-yl]phenyl]ethyl]pyridazin-3-yl]benzonitrile
SMILES[2H]C([2H])([2H])[C@@H](c1cccc(-c2ncc(SCCCN(C)C)cn2)c1)n1nc(-c2cccc(C#N)c2)ccc1=O
InChIInChI=1S/C28H28N6OS/c1-20(34-27(35)12-11-26(32-34)23-9-4-7-21(15-23)17-29)22-8-5-10-24(16-22)28-30-18-25(19-31-28)36-14-6-13-33(2)3/h4-5,7-12,15-16,18-20H,6,13-14H2,1-3H3/t20-/m0/s1/i1D3
InChIKeyZVSJZEZSTYQBSE-ZNCSYKOHSA-N
XLogP4.89
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-1-[(1S)-2,2,2-trideuterio-1-[3-[5-[3-(dimethylamino)propylsulfanyl]pyrimidin-2-yl]phenyl]ethyl]pyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[6-oxo-1-[(1S)-2,2,2-trideuterio-1-[3-[5-[3-(dimethylamino)propylsulfanyl]pyrimidin-2-yl]phenyl]ethyl]pyridazin-3-yl]benzonitrile (CID 162233262) is 3-[6-oxo-1-[(1S)-2,2,2-trideuterio-1-[3-[5-[3-(dimethylamino)propylsulfanyl]pyrimidin-2-yl]phenyl]ethyl]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[6-oxo-1-[(1S)-2,2,2-trideuterio-1-[3-[5-[3-(dimethylamino)propylsulfanyl]pyrimidin-2-yl]phenyl]ethyl]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[6-oxo-1-[(1S)-2,2,2-trideuterio-1-[3-[5-[3-(dimethylamino)propylsulfanyl]pyrimidin-2-yl]phenyl]ethyl]pyridazin-3-yl]benzonitrile is [2H]C([2H])([2H])[C@@H](c1cccc(-c2ncc(SCCCN(C)C)cn2)c1)n1nc(-c2cccc(C#N)c2)ccc1=O.
What is the InChIKey of 3-[6-oxo-1-[(1S)-2,2,2-trideuterio-1-[3-[5-[3-(dimethylamino)propylsulfanyl]pyrimidin-2-yl]phenyl]ethyl]pyridazin-3-yl]benzonitrile?
The InChIKey is ZVSJZEZSTYQBSE-ZNCSYKOHSA-N. The full InChI is InChI=1S/C28H28N6OS/c1-20(34-27(35)12-11-26(32-34)23-9-4-7-21(15-23)17-29)22-8-5-10-24(16-22)28-30-18-25(19-31-28)36-14-6-13-33(2)3/h4-5,7-12,15-16,18-20H,6,13-14H2,1-3H3/t20-/m0/s1/i1D3.
What are the key properties of 3-[6-oxo-1-[(1S)-2,2,2-trideuterio-1-[3-[5-[3-(dimethylamino)propylsulfanyl]pyrimidin-2-yl]phenyl]ethyl]pyridazin-3-yl]benzonitrile?
3-[6-oxo-1-[(1S)-2,2,2-trideuterio-1-[3-[5-[3-(dimethylamino)propylsulfanyl]pyrimidin-2-yl]phenyl]ethyl]pyridazin-3-yl]benzonitrile has a molecular weight of 499.66 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-oxo-1-[(1S)-2,2,2-trideuterio-1-[3-[5-[3-(dimethylamino)propylsulfanyl]pyrimidin-2-yl]phenyl]ethyl]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 162233262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).