3-[6-oxo-1-[[(2S)-4-[5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-yl]benzonitrile

C29H31N9O2 — CID 118714687

About 3-[6-oxo-1-[[(2S)-4-[5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-yl]benzonitrile

3-[6-oxo-1-[[(2S)-4-[5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-yl]benzonitrile (PubChem CID 118714687) has the molecular formula C29H31N9O2 and a molecular weight of 537.63 g/mol. Its IUPAC name is 3-[6-oxo-1-[[(2S)-4-[5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-oxo-1-[[(2S)-4-[5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-yl]benzonitrile
• PubChem CID: 118714687
• Molecular Formula: C29H31N9O2
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.26
• IUPAC Name: 3-[6-oxo-1-[[(2S)-4-[5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(-c5cnn(CC6CCNCC6)c5)cn4)CCO3)n2)c1
• InChI: InChI=1S/C29H31N9O2/c30-13-22-2-1-3-23(12-22)27-4-5-28(39)38(35-27)20-26-19-36(10-11-40-26)29-32-14-24(15-33-29)25-16-34-37(18-25)17-21-6-8-31-9-7-21/h1-5,12,14-16,18,21,26,31H,6-11,17,19-20H2/t26-/m0/s1
• InChIKey: FETULZGWFAMUFI-SANMLTNESA-N
• XLogP: 2.34
• TPSA: 126.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-1-[[(2S)-4-[5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-yl]benzonitrile?

The IUPAC name of 3-[6-oxo-1-[[(2S)-4-[5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-yl]benzonitrile (CID 118714687) is 3-[6-oxo-1-[[(2S)-4-[5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-yl]benzonitrile.

What is the SMILES notation for 3-[6-oxo-1-[[(2S)-4-[5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-yl]benzonitrile?

The canonical SMILES for 3-[6-oxo-1-[[(2S)-4-[5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(-c5cnn(CC6CCNCC6)c5)cn4)CCO3)n2)c1.

What is the InChIKey of 3-[6-oxo-1-[[(2S)-4-[5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-yl]benzonitrile?

The InChIKey is FETULZGWFAMUFI-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N9O2/c30-13-22-2-1-3-23(12-22)27-4-5-28(39)38(35-27)20-26-19-36(10-11-40-26)29-32-14-24(15-33-29)25-16-34-37(18-25)17-21-6-8-31-9-7-21/h1-5,12,14-16,18,21,26,31H,6-11,17,19-20H2/t26-/m0/s1.

What are the key properties of 3-[6-oxo-1-[[(2S)-4-[5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-yl]benzonitrile?

3-[6-oxo-1-[[(2S)-4-[5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-yl]benzonitrile has a molecular weight of 537.63 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-oxo-1-[[(2S)-4-[5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 118714687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).