2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone

C31H40N6O2S — CID 149192826

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 149192826) has the molecular formula C31H40N6O2S and a molecular weight of 560.77 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
• PubChem CID: 149192826
• Molecular Formula: C31H40N6O2S
• Molecular Weight: 560.77 g/mol
• Exact Mass: 560.29
• IUPAC Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
• SMILES: CC(C)C1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCN(C)CC2)CC1
• InChI: InChI=1S/C31H40N6O2S/c1-22(2)31(8-10-36(11-9-31)30(39)37-14-12-35(3)13-15-37)19-29-33-20-25(21-34-29)27(38)18-24-17-23(6-7-26(24)32)28-5-4-16-40-28/h4-7,16-17,20-22H,8-15,18-19,32H2,1-3H3
• InChIKey: XDDZJAUAZDEOMR-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 95.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.77
LogP ≤ 5	4.86
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-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (CID 149192826) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.

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

The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is CC(C)C1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCN(C)CC2)CC1.

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

The InChIKey is XDDZJAUAZDEOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2S/c1-22(2)31(8-10-36(11-9-31)30(39)37-14-12-35(3)13-15-37)19-29-33-20-25(21-34-29)27(38)18-24-17-23(6-7-26(24)32)28-5-4-16-40-28/h4-7,16-17,20-22H,8-15,18-19,32H2,1-3H3.

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

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 560.77 g/mol, XLogP of 4.86, 7 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-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 149192826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).