5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-[(3R)-3-thiophen-2-ylmorpholin-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one

C29H30N6O3S — CID 162646337

About 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-[(3R)-3-thiophen-2-ylmorpholin-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one

5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-[(3R)-3-thiophen-2-ylmorpholin-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one (PubChem CID 162646337) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-[(3R)-3-thiophen-2-ylmorpholin-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-[(3R)-3-thiophen-2-ylmorpholin-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one
• PubChem CID: 162646337
• Molecular Formula: C29H30N6O3S
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.21
• IUPAC Name: 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-[(3R)-3-thiophen-2-ylmorpholin-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one
• SMILES: Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4c4cccs4)c3c2)ccc1=O
• InChI: InChI=1S/C29H30N6O3S/c1-29(2,37)18-34-16-21(14-30-34)27-31-23-8-6-19(20-7-9-26(36)33(3)15-20)13-22(23)28(32-27)35-10-11-38-17-24(35)25-5-4-12-39-25/h4-9,12-16,24,37H,10-11,17-18H2,1-3H3/t24-/m1/s1
• InChIKey: LUBQVUAOCSCIIB-XMMPIXPASA-N
• XLogP: 4.27
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-[(3R)-3-thiophen-2-ylmorpholin-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one (CID 162646337) is 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-[(3R)-3-thiophen-2-ylmorpholin-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one.

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

The canonical SMILES for 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-[(3R)-3-thiophen-2-ylmorpholin-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one is Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4c4cccs4)c3c2)ccc1=O.

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

The InChIKey is LUBQVUAOCSCIIB-XMMPIXPASA-N. The full InChI is InChI=1S/C29H30N6O3S/c1-29(2,37)18-34-16-21(14-30-34)27-31-23-8-6-19(20-7-9-26(36)33(3)15-20)13-22(23)28(32-27)35-10-11-38-17-24(35)25-5-4-12-39-25/h4-9,12-16,24,37H,10-11,17-18H2,1-3H3/t24-/m1/s1.

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

5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-[(3R)-3-thiophen-2-ylmorpholin-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one has a molecular weight of 542.67 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-[(3R)-3-thiophen-2-ylmorpholin-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 162646337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).