3-[1-[[3-[5-[3-(dimethylamino)propylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C27H26N6OSe — CID 177375719

IUPAC3-[1-[[3-[5-[3-(dimethylamino)propylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCN(C)CCC[Se]c1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1
InChIInChI=1S/C27H26N6OSe/c1-32(2)12-5-13-35-24-17-29-27(30-18-24)23-9-4-7-21(15-23)19-33-26(34)11-10-25(31-33)22-8-3-6-20(14-22)16-28/h3-4,6-11,14-15,17-18H,5,12-13,19H2,1-2H3
InChIKeyOLFDNCRQUIKEDM-UHFFFAOYSA-N
MW529.51 g/mol
LogP2.99
Rot. Bonds9

About 3-[1-[[3-[5-[3-(dimethylamino)propylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[3-[5-[3-(dimethylamino)propylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 177375719) has the molecular formula C27H26N6OSe and a molecular weight of 529.51 g/mol. Its IUPAC name is 3-[1-[[3-[5-[3-(dimethylamino)propylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[3-[5-[3-(dimethylamino)propylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
PubChem CID177375719
Molecular FormulaC27H26N6OSe
Molecular Weight529.51 g/mol
Exact Mass530.13
IUPAC Name3-[1-[[3-[5-[3-(dimethylamino)propylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCN(C)CCC[Se]c1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1
InChIInChI=1S/C27H26N6OSe/c1-32(2)12-5-13-35-24-17-29-27(30-18-24)23-9-4-7-21(15-23)19-33-26(34)11-10-25(31-33)22-8-3-6-20(14-22)16-28/h3-4,6-11,14-15,17-18H,5,12-13,19H2,1-2H3
InChIKeyOLFDNCRQUIKEDM-UHFFFAOYSA-N
XLogP2.99
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Tepotinib
CID 25171648
FK-3453
CID 52939114
3-(1-{3-[5-(3-Dimethylaminopropoxy)-pyrimidin-2-yl]benzyl}-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile
CID 59484959
3-[1,6-Dihydro-1-[[3-[5-[2-(4-morpholinyl)ethoxy]-2-pyrimidinyl]phenyl]methyl]-6-oxo-3-pyridazinyl]benzonitrile
CID 68509959
6-(3,5-Difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one
CID 68512172
3-[1-[[(2S)-4-[5-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 72190203
3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 118714689
3-[2-Amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile
CID 171485694
3-[2-Amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]-5-methylbenzonitrile
CID 171485729
3-[2-Amino-6-[6-oxo-1-(2-pyridin-2-ylethyl)-3-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 172450868
3-[1-[[3-[5-[2-(Dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 177375718
3-[6-Oxo-1-[[3-[5-(3-piperidin-1-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
CID 177375720

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[5-[3-(dimethylamino)propylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[[3-[5-[3-(dimethylamino)propylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 177375719) is 3-[1-[[3-[5-[3-(dimethylamino)propylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[3-[5-[3-(dimethylamino)propylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[[3-[5-[3-(dimethylamino)propylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is CN(C)CCC[Se]c1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1.
What is the InChIKey of 3-[1-[[3-[5-[3-(dimethylamino)propylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is OLFDNCRQUIKEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6OSe/c1-32(2)12-5-13-35-24-17-29-27(30-18-24)23-9-4-7-21(15-23)19-33-26(34)11-10-25(31-33)22-8-3-6-20(14-22)16-28/h3-4,6-11,14-15,17-18H,5,12-13,19H2,1-2H3.
What are the key properties of 3-[1-[[3-[5-[3-(dimethylamino)propylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[[3-[5-[3-(dimethylamino)propylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 529.51 g/mol, XLogP of 2.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-[5-[3-(dimethylamino)propylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 177375719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).