3-[1-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C24H22N8O2 — CID 118714684

IUPAC3-[1-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCn1cc(-c2cnc(N3CCO[C@H](Cn4nc(-c5cccc(C#N)c5)ccc4=O)C3)nc2)cn1
InChIInChI=1S/C24H22N8O2/c1-30-14-20(13-28-30)19-11-26-24(27-12-19)31-7-8-34-21(15-31)16-32-23(33)6-5-22(29-32)18-4-2-3-17(9-18)10-25/h2-6,9,11-14,21H,7-8,15-16H2,1H3/t21-/m0/s1
InChIKeyAXSUNPGBBIUVLA-NRFANRHFSA-N
MW454.49 g/mol
LogP1.88
Rot. Bonds5

About 3-[1-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 118714684) has the molecular formula C24H22N8O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-[1-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
PubChem CID118714684
Molecular FormulaC24H22N8O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name3-[1-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCn1cc(-c2cnc(N3CCO[C@H](Cn4nc(-c5cccc(C#N)c5)ccc4=O)C3)nc2)cn1
InChIInChI=1S/C24H22N8O2/c1-30-14-20(13-28-30)19-11-26-24(27-12-19)31-7-8-34-21(15-31)16-32-23(33)6-5-22(29-32)18-4-2-3-17(9-18)10-25/h2-6,9,11-14,21H,7-8,15-16H2,1H3/t21-/m0/s1
InChIKeyAXSUNPGBBIUVLA-NRFANRHFSA-N
XLogP1.88
TPSA114.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 118714684) is 3-[1-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile is Cn1cc(-c2cnc(N3CCO[C@H](Cn4nc(-c5cccc(C#N)c5)ccc4=O)C3)nc2)cn1.
What is the InChIKey of 3-[1-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is AXSUNPGBBIUVLA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22N8O2/c1-30-14-20(13-28-30)19-11-26-24(27-12-19)31-7-8-34-21(15-31)16-32-23(33)6-5-22(29-32)18-4-2-3-17(9-18)10-25/h2-6,9,11-14,21H,7-8,15-16H2,1H3/t21-/m0/s1.
What are the key properties of 3-[1-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 454.49 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 118714684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).