2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone

C29H33F2N5O2S — CID 146917601

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 146917601) has the molecular formula C29H33F2N5O2S and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
• PubChem CID: 146917601
• Molecular Formula: C29H33F2N5O2S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.23
• IUPAC Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
• SMILES: CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCC(F)(F)CC2)CC1
• InChI: InChI=1S/C29H33F2N5O2S/c1-28(6-10-35(11-7-28)27(38)36-12-8-29(30,31)9-13-36)17-26-33-18-22(19-34-26)24(37)16-21-15-20(4-5-23(21)32)25-3-2-14-39-25/h2-5,14-15,18-19H,6-13,16-17,32H2,1H3
• InChIKey: ACNPHVPVZJBLOL-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 92.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (CID 146917601) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.

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

The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCC(F)(F)CC2)CC1.

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

The InChIKey is ACNPHVPVZJBLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O2S/c1-28(6-10-35(11-7-28)27(38)36-12-8-29(30,31)9-13-36)17-26-33-18-22(19-34-26)24(37)16-21-15-20(4-5-23(21)32)25-3-2-14-39-25/h2-5,14-15,18-19H,6-13,16-17,32H2,1H3.

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

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 553.68 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 146917601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).