3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile

C30H30N6O2 — CID 152920117

About 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 152920117) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile
• PubChem CID: 152920117
• Molecular Formula: C30H30N6O2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.24
• IUPAC Name: 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile
• SMILES: C[C@@H](c1cccc(-c2ncc(OCC3CCN(C)CC3)cn2)c1)n1nc(-c2cccc(C#N)c2)ccc1=O
• InChI: InChI=1S/C30H30N6O2/c1-21(36-29(37)10-9-28(34-36)25-7-3-5-23(15-25)17-31)24-6-4-8-26(16-24)30-32-18-27(19-33-30)38-20-22-11-13-35(2)14-12-22/h3-10,15-16,18-19,21-22H,11-14,20H2,1-2H3/t21-/m0/s1
• InChIKey: UIXLPSRJOFRUNA-NRFANRHFSA-N
• XLogP: 4.57
• TPSA: 96.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile?

The IUPAC name of 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile (CID 152920117) is 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile.

What is the SMILES notation for 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile?

The canonical SMILES for 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile is C[C@@H](c1cccc(-c2ncc(OCC3CCN(C)CC3)cn2)c1)n1nc(-c2cccc(C#N)c2)ccc1=O.

What is the InChIKey of 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile?

The InChIKey is UIXLPSRJOFRUNA-NRFANRHFSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-21(36-29(37)10-9-28(34-36)25-7-3-5-23(15-25)17-31)24-6-4-8-26(16-24)30-32-18-27(19-33-30)38-20-22-11-13-35(2)14-12-22/h3-10,15-16,18-19,21-22H,11-14,20H2,1-2H3/t21-/m0/s1.

What are the key properties of 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile?

3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 506.61 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 152920117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).