5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one

C31H38N6O3 — CID 162662325

About 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one

5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one (PubChem CID 162662325) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one
• PubChem CID: 162662325
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one
• SMILES: Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4C4CCCCC4)c3c2)ccc1=O
• InChI: InChI=1S/C31H38N6O3/c1-31(2,39)20-36-18-24(16-32-36)29-33-26-11-9-22(23-10-12-28(38)35(3)17-23)15-25(26)30(34-29)37-13-14-40-19-27(37)21-7-5-4-6-8-21/h9-12,15-18,21,27,39H,4-8,13-14,19-20H2,1-3H3/t27-/m1/s1
• InChIKey: DIYWMIDPQYQEER-HHHXNRCGSA-N
• XLogP: 4.42
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one?

The IUPAC name of 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one (CID 162662325) is 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one.

What is the SMILES notation for 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one?

The canonical SMILES for 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one is Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4C4CCCCC4)c3c2)ccc1=O.

What is the InChIKey of 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one?

The InChIKey is DIYWMIDPQYQEER-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-31(2,39)20-36-18-24(16-32-36)29-33-26-11-9-22(23-10-12-28(38)35(3)17-23)15-25(26)30(34-29)37-13-14-40-19-27(37)21-7-5-4-6-8-21/h9-12,15-18,21,27,39H,4-8,13-14,19-20H2,1-3H3/t27-/m1/s1.

What are the key properties of 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one?

5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one has a molecular weight of 542.68 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 162662325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).