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

C29H35N5O3S — CID 149395595

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

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 149395595) has the molecular formula C29H35N5O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-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-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
• PubChem CID: 149395595
• Molecular Formula: C29H35N5O3S
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.25
• IUPAC Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
• SMILES: CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCC(O)CC2)CC1
• InChI: InChI=1S/C29H35N5O3S/c1-29(8-12-34(13-9-29)28(37)33-10-6-23(35)7-11-33)17-27-31-18-22(19-32-27)25(36)16-21-15-20(4-5-24(21)30)26-3-2-14-38-26/h2-5,14-15,18-19,23,35H,6-13,16-17,30H2,1H3
• InChIKey: YOJSBHNOMMNNLN-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
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-[[1-(4-hydroxypiperidine-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-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (CID 149395595) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-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-hydroxypiperidine-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-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCC(O)CC2)CC1.

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

The InChIKey is YOJSBHNOMMNNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S/c1-29(8-12-34(13-9-29)28(37)33-10-6-23(35)7-11-33)17-27-31-18-22(19-32-27)25(36)16-21-15-20(4-5-24(21)30)26-3-2-14-38-26/h2-5,14-15,18-19,23,35H,6-13,16-17,30H2,1H3.

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

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 533.70 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 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-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 149395595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).