2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone

C28H33N5O3S — CID 148874072

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 148874072) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
• PubChem CID: 148874072
• Molecular Formula: C28H33N5O3S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.23
• IUPAC Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
• SMILES: CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCOCC2)CC1
• InChI: InChI=1S/C28H33N5O3S/c1-28(6-8-32(9-7-28)27(35)33-10-12-36-13-11-33)17-26-30-18-22(19-31-26)24(34)16-21-15-20(4-5-23(21)29)25-3-2-14-37-25/h2-5,14-15,18-19H,6-13,16-17,29H2,1H3
• InChIKey: PBTGXYWDBWJWGS-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 101.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (CID 148874072) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.

What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCOCC2)CC1.

What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

The InChIKey is PBTGXYWDBWJWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-28(6-8-32(9-7-28)27(35)33-10-12-36-13-11-33)17-26-30-18-22(19-31-26)24(34)16-21-15-20(4-5-23(21)29)25-3-2-14-37-25/h2-5,14-15,18-19H,6-13,16-17,29H2,1H3.

What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 519.67 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 148874072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).